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Theoretical Study on the Structures and Electronic Spectra of the Derivatives of C_(60)-P-2,4,6-Triphenyl Borazinc 被引量:3
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作者 JIANG Qi-Jun 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第10期1140-1144,共5页
The structures and electronic spectra of the derivatives of C60-P-2,4,6-triphenyl borazinc have been studied by using AM 1 method. The calculated results indicate that this kind of compounds has a lower energy differe... The structures and electronic spectra of the derivatives of C60-P-2,4,6-triphenyl borazinc have been studied by using AM 1 method. The calculated results indicate that this kind of compounds has a lower energy difference between HOMO and LUMO. It is found that the electron cloud on unoccupied frontier orbital mainly comes from the contribution of C60, while that on occupied frontier orbital mainly concentrates on the side chain. A long-lived charge-separated state may occur in the objective compounds. 展开更多
关键词 derivatives of C60-P-2 4 6-triphenyl borazinc electronic spectra charge-separated state AM1
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Stabilities and Electronic Spectra for C_(78)O_2 Isomers 被引量:1
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作者 TENG Qi-Wen WU Shi 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2005年第8期925-929,共5页
Structures and stabilities of 22 possible isomers for C78O2 based on C78(C2v) were studied by INDO series of methods. The most stable geometry is that two oxygen atoms are added to 1,2-bond crossed by the shortest z... Structures and stabilities of 22 possible isomers for C78O2 based on C78(C2v) were studied by INDO series of methods. The most stable geometry is that two oxygen atoms are added to 1,2-bond crossed by the shortest z axis and 32,35-bond near the longest x axis in C78(C2v),in agreement with the experiment of adducts for C78(C2v). 1,2,32,35-C78O2 is more stable than 1,2,19,22-C78O2 by 0.12 kcal/mol and epoxide structures are formed in each isomer. Electronic spectra for C78O2 were investigated with INDO/CIS method. The reason of the blue-shift for UV absorptions of 1,2,32,35-C78O2 compared with that of C78(C2v) was discussed and electronic transition was theoretically assigned. 展开更多
关键词 C78O2 electronic spectra INDO
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Stability and electronic spectra of C_(76) N_2 isomers
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作者 滕启文 吴师 《Journal of Zhejiang University-Science B(Biomedicine & Biotechnology)》 SCIE EI CAS CSCD 2005年第6期602-605,共4页
Study of geometries of 16 possible isomers for C76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-C76N2 where two nitrogen at... Study of geometries of 16 possible isomers for C76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-C76N2 where two nitrogen atoms substitute two apexes C(25) and C(78) near the shortest X axis and Y axis formed by two hexagons and a pentagon. Electronic structures and spectra of C76N2 were investigated. The reason for the red-shift for absorptions of C76N2 compared with that of C78(C2v) is discussed. 展开更多
关键词 C76N2 electronic spectra INDO
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SYNTHESIS AND ELECTRONIC SPECTRA OF RUTNENIUM(Ⅱ)-1,1'-BIISOQUINOLINE COMPLEXES
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作者 Rui Yang YANG, Li Xin DAI Laboratory of Organometallic Chemistry, Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Shanghai, 200032 《Chinese Chemical Letters》 SCIE CAS CSCD 1993年第11期1021-1024,共4页
l,l'-biisoquinoline can coordinate with ruthenfum(Ⅱ) to form a new series of mononuclear complexes and the electronic absorption of these complexes were measured and reasonably assigned.
关键词 RU SYNTHESIS AND electronic spectra OF RUTNENIUM BIISOQUINOLINE COMPLEXES
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Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Barbituric Acid Derivatives Substituted with Schiff Base 被引量:1
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作者 孙刚 仇永清 +3 位作者 孙海珠 苏忠民 冯静东 朱玉兰 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2004年第5期425-429,共5页
The structures of barbituric acid derivatives substituted with Schiff base were optimized using ab initio HF method at 6-31G basis set. Based on the optimized structures, the electronic spectra were obtained by INDO/C... The structures of barbituric acid derivatives substituted with Schiff base were optimized using ab initio HF method at 6-31G basis set. Based on the optimized structures, the electronic spectra were obtained by INDO/CI method. The second-order nonlinear optical (NLO) coefficients βμ were calculated according to the sum-over-states (SOS) formula. In addition, the effect of conjugation on electronic specra and second-order NLO coefficients was investigated. The influence of exchange between C and N atoms as well as the substituted effect on the barbituric acid was discussed. It was indicated that the exchange between C and N atoms on Schiff base is important for enhancing the NLO coefficient of the whole molecule with donor and acceptor (D-A). Meanwhile significant changes in electron donation and acception were observed as substituents changes positions. Among the designed models, molecule lb has maximal βμ value of 124.65×10?-30 esu. About molecule lb, barbituric acid is considered as an accepted electronic group and the position of N atom on Schiff base is close to it. 展开更多
关键词 INDO/CI NLO electronic spectra
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Theoretical Studies on Electronic Spectra and Second-order Nonlinear Optical Properties of Glucosyl Substituted Barbituric Acid Derivatives
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作者 冯静东 颜力楷 +4 位作者 苏忠民 阚玉和 兰亚乾 廖奕 朱玉兰 《Chinese Journal of Chemistry》 SCIE CAS CSCD 2006年第1期119-123,共5页
AMI semi-empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl B1-5 (series B), and the thiobarbituric acid derivatives substituted with glucosyl T1-5 (series T). Based on... AMI semi-empirical method was used to optimize the barbituric acid derivatives substituted with glucosyl B1-5 (series B), and the thiobarbituric acid derivatives substituted with glucosyl T1-5 (series T). Based on the optimized structures, INDO/CI method was adopted to calculate the electronic spectra. Meanwhile, the second-order nonlinear optical (NLO) coefficients βμ were calculated with the sum-over-state (SOS) formula. The results show that when the number of glucosyl units was increased, |βμ| values of the barbituric and thiobarbituric acid derivatives were both enhanced, especially for thiobarbituric acid derivatives. It indicates that non-conjugated substituted group could also improve NLO properties of materials when the number of repeated units was increased. Additionally, the absorption bands appearing in UV area are consistent with the proper change of the number of glucosyl units, and consequently it can be concluded that the high transparencies of all systems were scarcely varied. 展开更多
关键词 AMI INDO/CI electronic spectra second-order nonlinear optical property
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Studies on the Electronic Structures and Spectra of C_(78)(CH_2)_3
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作者 TENG Qi-Wen WU Shi CHEN Si-Cong 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2007年第3期314-320,共7页
The structures and spectra of 20 possible isomers of C78(CH2)3 have been studied by using AMI, INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78(CH2)3 (A) with annulene st... The structures and spectra of 20 possible isomers of C78(CH2)3 have been studied by using AMI, INDO/CIS and DFT methods. The results show that the most stable isomer is 1,2,3,4,5,6-C78(CH2)3 (A) with annulene structures, where three -CH2 groups are added to the 6/6 bonds located at the same hexagon passed by the shortest axis of C78 (C2v). Compared with that of C78 (C2v), the first absorption in the electronic spectrum of C78(CH2)3 (A) iS blue-shifted because of its wider LUMO-HOMO energy gap. While the IR frequencies of the C-C bonds on the carbon cage are red-shifted owing to the formation of annulene structures and the extension of the conjugated system. The chemical shifts of the carbon atoms in 13C NMR spectra are moved upfield upon the addition. 展开更多
关键词 C78(CH2)3 DFT electronic spectra IR spectra NMR spectra
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Electronic Structures and Spectra of Isomers for C78O
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作者 Qi-wen Teng Shi Wu Ming-hua Xie 《Chinese Journal of Chemical Physics》 SCIE CAS CSCD 北大核心 2006年第3期223-226,共4页
The semi-empirical INDO method was used to study the electronic structures and the spectra of all of the 34 possible isomers of C78O based on C78 with group C2v. This calculation can simulate positions of an additiona... The semi-empirical INDO method was used to study the electronic structures and the spectra of all of the 34 possible isomers of C78O based on C78 with group C2v. This calculation can simulate positions of an additional oxygen atom in C78 and predict the spectroscopic characteristics of the isomers. The most stable geometry of C78O is the 73,78-C78O molecule with an epoxide structure. The added 73,78-bond is located between two hexagons (6-6) and is intersected by the shortest C2 axis in C78 with group C2v. Atomic orbitals of the oxygen atom play an important role in lowering HOMO energy of 73,78-C78O. Compared with C78 with group C2v, the blue-shift in the electronic absorption spectrum for 73,78-C78O was observed. The reason of the blue-shift effect was discussed, and the electronic transitions were assigned based on the theoretical calculations. 展开更多
关键词 C78O electronic spectra INDO
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Investigation on Electronic Structures and Spectra for the Substituted Fullerene C_(77)B^-
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作者 WU Shi TENG Qi-Wen 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 北大核心 2006年第6期694-698,共5页
The structures and stabilities of all the 21 possible isomers for C77B^- based on C78 (C2v) were studied by the INDO series of methods. The most two stable geometries are C77B^-(10) and C77B^-(7), where B(10) ... The structures and stabilities of all the 21 possible isomers for C77B^- based on C78 (C2v) were studied by the INDO series of methods. The most two stable geometries are C77B^-(10) and C77B^-(7), where B(10) and B(7) are located at the apexes among two hexagons and a pentagon near the shortest axis of C78 (C2v), and the former is more stable than the latter by 0.1902 eV. Based on the optimized geometries, the electronic spectra of the C77B^- isomers were investigated with the INDO/CIS method and the electronic transitions were assigned. The reason for the red-shift of the first absorption peaks for C77B^- compared with that of C78 (C2v) was discussed. 展开更多
关键词 C77B^- electronic spectra INDO
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Electronic Structures and Spectra of the Bases and Base Pairs of Nucleic Acids 被引量:1
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作者 WANG Zhi-zhong and BAI Ya-wen (Institute of Theoretical Chemistry, Jilin University, Changchun, 130023) 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1992年第2期89-95,共7页
The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transiti... The present paper covers electronic structures and spectra of the bases and the base pairs of nucleic acids calculated by using the INDO/S method. For free bases we give the energy levels of ground states and transition energies of low-lying excited states and discuss the band characters. The results indicate that the calculated spectra are in good agreement with experimental values. On the other hand, our calculations for A-T and G-C pairs are very beneficial to understanding hydrogen bond properties of these pairs. 展开更多
关键词 Bases and base pairs of nucleic acid electronic structures and spectra INDO/S
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Electronic Absorption Spectra and Third-Order Nonlinear Optical Property of Dinaphtho[2,3-b:2’,3’-d]Thiophene-5,7,12,13- Tetraone (DNTTRA) and Its Phenyldiazenyl Derivatives: DFT Calculations 被引量:1
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作者 Ziran Chen Yujin Zhang +3 位作者 Zhanrong He Yonghua Guan Yuan Li Hongping Li 《Computational Chemistry》 2020年第4期43-60,共18页
Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of... Third-order nonlinear optical (NLO) materials have broad application prospects in high-density data storage, optical computer, modern laser technology, and other high-tech industries. The structures and frequencies of Dinaphtho[2,3-b:2’,3’-d]thiophene-5,7,12,13-tetraone (DNTTRA) and its 36 derivatives containing azobenzene were calculated by using density functional theory B3LYP and M06-2X methods at 6-311++g(d, p) level, respectively. Besides, the atomic charges of natural bond orbitals (NBO) were analyzed. The frontier orbitals and electron absorption spectra of A-G5 molecule were calculated by TD-DFT (TD-B3LYP/6-311++g(d, p) and TD-M06-2X/6-311++g(d, p)). The NLO properties were calculated by effective finite field FF method and self-compiled program. The results show that 36 molecules of these six series are D-π-A-π-D structures. The third-order NLO coefficients γ (second-order hyperpolarizability) of the D series molecules are the largest among the six series, reaching 10<sup>7</sup> atomic units (10<sup><span style="color:#4F4F4F;font-family:-apple-system, " font-size:14px;white-space:normal;background-color:#ffffff;"="">-</span>33</sup> esu) of order of magnitude, showing good third-order NLO properties. Last, the third-order NLO properties of the azobenzene ring can be improved by introducing strong electron donor groups (e.g. -N(CH<sub>3</sub>)<sub>2</sub> or -NHCH<sub>3</sub>) in the azobenzene ring, so that the third-order NLO materials with good performance can be obtained. 展开更多
关键词 AZOBENZENE Dinaphtho[2 3-b:2’ 3’-d]Thiophene-5 7 12 13-Tetraone Density Functional Theory electronic Absorption spectra Third-Order Nonlinear Optical Property
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Electronic Absorption Spectra of Copper(Ⅱ) Sulphophthalocyanine and Aggregation of the Dye in Aqueous Solution
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作者 温演庆 姚永毅 +2 位作者 朱谱新 吴大诚 吴玉蓉 《Journal of Donghua University(English Edition)》 EI CAS 2007年第5期583-586,共4页
Aggregation behavior of C.I.Direct Blue 86 was discussed using analyses of its UV-Vis spectra.The experiment results show that the dye molecules are inclined to aggregate in aqueous solution.Even in a very dilute solu... Aggregation behavior of C.I.Direct Blue 86 was discussed using analyses of its UV-Vis spectra.The experiment results show that the dye molecules are inclined to aggregate in aqueous solution.Even in a very dilute solution of 0.050μmol/L,A618/A659 =1.2398,showing that the dye monomers still coexist with its dimers.The strong aggregation trend may cause dye precipitates at a higher concentration,which is an important factor that should be considered in producing a formula of ink-jet inks containing the dye as a colorant. 展开更多
关键词 copper (Ⅱ) sulphophthalocyanine AGGREGATION electronic absorption spectra ink-jet ink
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QUANTUM CHEMICAL CALCULATIONS ON THE ELECTRONIC STRUCTURE AND SPECTRA OF[Mo_3O_4-nSn]^(4+)(n=O-4)CLUSTER CATIONS
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作者 Zhi Ru LI Qian Shu LI Ji Kang FANG Zhi Ren ZHENG Jun ZHENG Department of Chemistry,Jilin University,Changchun,130023 《Chinese Chemical Letters》 SCIE CAS CSCD 1992年第1期43-46,共4页
The electronic structure and spectra of [Mo3O4-nSn]^(4+)(n=0-4) cations were calculated by means of INDO/CI quantum chemistry method to account for the experimental data of their spectra in water solutions.
关键词 HOMO n=O-4)CLUSTER CATIONS Ho LUMO N QUANTUM CHEMICAL CALCULATIONS ON THE electronic STRUCTURE AND spectra OF[Mo3O4-nSn MO
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Size Effect on the Raman Spectra and Electronic Structure of the Glycine-alanine Oligopeptide Chains
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作者 余敏 孟耀勇 《Chinese Journal of Structural Chemistry》 SCIE CAS CSCD 2016年第8期1289-1296,共8页
A theoretical study on oligopeptide chains of glycine-alanine by density functional theory(DFT) is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbit... A theoretical study on oligopeptide chains of glycine-alanine by density functional theory(DFT) is given in this paper. Raman spectra of the oligopeptide chains are examined. The geometric structures, frontier orbital, energy gap, atomic charge distribution, density of states and chemical activity of the side chain are studied at the B3LYP/6-31G(d) level. Results show that, with the number of residues increasing, vibrations of typical functional groups present Raman frequency shift, and the energy gap is gradually reduced. The HOMO and LUMO focus on the amino and carboxyl at the ends of oligopeptides. It is helpful for oligopeptides to self-assemble into chains. In addition, different residues(glycine or alanine) at the ends of chains result in the even-odd effect of orbital energy in the growth process. The size effects of physical and chemical properties only exist when the oligopeptides are shorter, and the phenomenon disappeared as the chain continues to grow. 展开更多
关键词 density functional theory(DFT) Raman spectra electronic structure size effect glycine-alanine oligopeptide chains
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Measurement of Secondary Electron Energy Spectra of Polymethyl Methacrylate 被引量:1
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作者 Ming Weng Wan Liu +2 位作者 Ming Yin Fang Wang Meng Cao 《Chinese Physics Letters》 SCIE CAS CSCD 2018年第4期108-112,共5页
We report on a novel and convenient method of measuring secondary electron spectra for insulators in a secondary electron yield measurement system with a planar grid analyzer configuration and a metal mesh probe. In t... We report on a novel and convenient method of measuring secondary electron spectra for insulators in a secondary electron yield measurement system with a planar grid analyzer configuration and a metal mesh probe. In this measurement, the planar grid is negatively biased to force some emitted secondary electrons to return to the sample surface and to neutralize charges accumulated on the sample during the previous beam irradiation. The surface potential of the sample is then measured by use of a metal mesh probe. The grid bias for neutralization corresponding to the zero surface potential is determined based on the linear relationship between the surface potential and the grid bias. Once the surface potential equals zero, the secondary electron spectra of polymethyl methacrylate(PMMA) are studied experimentally by measuring the -curve and then fitting it to Everhart's formula. The measurement results show that the peak energy and the full width at half maximum of the spectra are 4.26 eV and 14.06 eV, respectively. 展开更多
关键词 SE In Measurement of Secondary Electron Energy spectra of Polymethyl Methacrylate
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Isolation,Purification and Spectral Characteristics of Soluble Guanylate Cyclase from Bovine Lung
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作者 LI Zheng-qiang LI Xiao-yuan +2 位作者 SHEU Fwu-shan CHEN Dong-ming YU Nai-teng 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1997年第2期19-24,共6页
We isolated and purified high purity and high activity soluble Guanylate cyclase(sGC) from bovine lung. The electronic absorption and resonance Raman spectra of the ferrous and ferric forms of sGC were recorded. In ... We isolated and purified high purity and high activity soluble Guanylate cyclase(sGC) from bovine lung. The electronic absorption and resonance Raman spectra of the ferrous and ferric forms of sGC were recorded. In the ferrous state of sGC, the electronic absorption spectra showed a sharp peak at 431 nm and a single broad peak in the α/β region at 559 nm. The resonance Raman spectra of sGC(ferrous) showed a stronger band at 1357 cm -1 and a single peak at 1473 cm -1 . For the ferric form of sGC, the Soret band was at 390 nm and resonance Raman peak was at 1375 cm -1 . These spectra show that the heme iron of the ferrous and ferric sGC are all 5 coordination and high spin. 展开更多
关键词 Guanylate cyclase electronic absorption spectra Resonance Raman spectra
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Angle-Resolved Electron Spectra of F^- Ions by Few-Cycle Laser Pulses
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作者 陈建宏 赵松峰 +2 位作者 王国利 郑小平 张正荣 《Chinese Physics Letters》 SCIE CAS CSCD 2017年第6期36-39,共4页
The above-threshold detachment of F- ions induced by a linearly polarized few-cycle laser pulse is investigated theoretically using the strong-field approximation model without considering the rescattering mechanism. ... The above-threshold detachment of F- ions induced by a linearly polarized few-cycle laser pulse is investigated theoretically using the strong-field approximation model without considering the rescattering mechanism. We first derive an analytical form of transition amplitude for describing the strong-field photodetachment of F- ions. The integration over time in transition amplitude can be performed using the numerical integration method or the saddle-point (SP) method of Shearer et al. [Phys. Rev. A 88 (2013) 033415]. The validity of the SP method is carefully examined by comparing the energy spectra and photoelectron angular distributions (PADs) with those obtained from the numerical integration method. By considering the volume effect of a focused laser beam, both the energy spectra and the low-energy PADs calculated by the numerical integration method agree very well with the experimental results. 展开更多
关键词 Angle-Resolved Electron spectra of F Ions by Few-Cycle Laser Pulses
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Ab Initio Molecular Orbital Calculation on Dinuclear Gold(Ⅰ) Complexes──Metal-Metal Interaction and Electronic Structure of Binuclear Gold(Ⅰ) Complexes with Bridging Bidentate Ligands
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作者 GUO Chun xiao Chi Keung Chan Chi Ming Che 《Chemical Research in Chinese Universities》 SCIE CAS CSCD 1997年第2期46-53,共8页
The electronic structure and electronic absorption spectra of binuclear Au(Ⅰ) complexes with bidentate phophines and a bidentate ylid ligand have been studied using quasirelativistic pseudopotential ab initio cal... The electronic structure and electronic absorption spectra of binuclear Au(Ⅰ) complexes with bidentate phophines and a bidentate ylid ligand have been studied using quasirelativistic pseudopotential ab initio calculations at the HF and MP2 levels by the LANL2DZ basis sets. The electronic properties of the spectral transition and Au(Ⅰ)—Au(Ⅰ) interaction were also discussed. 展开更多
关键词 Gold binuclear complexes electronic structure electronic absorption spectra LANL2DZ basis sets Au(Ⅰ)—Au(Ⅰ) interaction
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Effect of local structure on electron paramagnetic resonance spectra for trigonal [Cr(H_2O)_6]^(3+) coordination complex in the sulfate alums series:a ligand field theory study
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作者 李艳芳 邝小渝 +2 位作者 高明亮 赵亚儒 王怀谦 《Chinese Physics B》 SCIE EI CAS CSCD 2009年第7期2967-2974,共8页
A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field sp... A simple theoretical method is introduced for studying the interrelation between electronic and molecular structures.By diagonalizing the 120 × 120 complete energy matrices,the relationships between zero-field splitting (ZFS) parameter D and local distortion parameter △θ for Cr^3+ ions doped,separately,in α- and β- alums are investigated.Our results indicate that there exists an approximately linear relationship between D and △θ in a temperature range 4.2-297 K and the signs of D and △θ are opposite to each other.Moreover,in order to understand the contribution of spin-orbit coupling coefficient ζ to ZFS parameter D,the relation between D and ζ is also discussed. 展开更多
关键词 complete energy matrices electron paramagnetic resonance (EPR) spectra local structure
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ABSORPTION SPECTRA OF 4f ELECTRON TRANSITIONS IN THE SYSTEM OF NEODYMIUMSEMIXYLENOL ORANGE-CETYLPYRIDINIUM CHLORIDE
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作者 Nai Xing Wang Department of Chemistry, Shandong University, Jinan, 250100 《Chinese Chemical Letters》 SCIE CAS CSCD 1991年第5期381-382,共2页
In this paper the absorption spectra of Nd-SXO-CPC complex by 4f electron transitions have been studied by zero-order and fourth-order derivative spectrophotome-try. The molar absorptivity is 2.6×10~3 1.mol^(-1).... In this paper the absorption spectra of Nd-SXO-CPC complex by 4f electron transitions have been studied by zero-order and fourth-order derivative spectrophotome-try. The molar absorptivity is 2.6×10~3 1.mol^(-1).cm^(-1) at 585 nm, the fourth-order derivative molar absorptivity is 1.4×10~4 1.mol^(-1).cm^(-1) at 584.5(-) and 587(+) nm. They are 300 times and 1600 times greater than those of the chloride, respectively. 展开更多
关键词 ND THAN ABSORPTION spectra OF 4f ELECTRON TRANSITIONS IN THE SYSTEM OF NEODYMIUMSEMIXYLENOL ORANGE-CETYLPYRIDINIUM CHLORIDE
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