The title compound was synthesized by the reaction of 4-tert-butyl-5-（4-chlorobenzyl）-2-aminothiazole with 2,6-difluorobenzoic acid. The crystal structure of the title compound, C21H19ClF2N2OS, was determined by sin...The title compound was synthesized by the reaction of 4-tert-butyl-5-（4-chlorobenzyl）-2-aminothiazole with 2,6-difluorobenzoic acid. The crystal structure of the title compound, C21H19ClF2N2OS, was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pbca with a = 12.6479（13）, b = 13.1204（13）, c = 14.1341（15）, Z = 4, V = 2011.5（4）3, Mr = 420.89, Dc = 1.390 g/cm3, S = 1.023, μ = 0.326 mm-1, F（000） = 872, the final R = 0.0365 and wR = 0.0880 for 6101 observed reflections（I 〉 2σ（I））, and R = 0.0507, wR = 0.0978 for 7779 independent reflections. X-ray crystal structure displays that the hydrogen bonding interactions observed link the molecules to form a dimeric unit. The preliminary biological test of the title compound shows good antitumor activity, with IC50 of 0.046 μmol/mL against the Hela cell line.展开更多
The title compound has been synthesized by the reaction of 3,3-dimethyl-1-（1H-1,2,4-triazol-1-yl）butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65～68% HNO3. Its crystal structure was determin...The title compound has been synthesized by the reaction of 3,3-dimethyl-1-（1H-1,2,4-triazol-1-yl）butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65～68% HNO3. Its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 14.5481（8）, b = 9.3351（5）, c = 13.1911（7） , β = 98.9450（10）°, Z = 4, V = 1769.67（17） 3, Mr = 369.81, Dc = 1.388 g/cm3, S = 1.06, μ = 0.247 mm-1, F（000） = 776, the final R = 0.0352 and wR = 0.0960 for 3069 observed reflections （I 2σ（I））. X-ray crystal structure presents the intramolecular N–H…O hydrogen bond. The packing is nearly parallel without π-π stacking interactions between two adjacent phenyl rings and stabilized by Van der Waals force. The preliminary bioassay shows that the title compound possesses fungicidal activity against Gibberella zeae at the dosage of 25 mg/L.展开更多
The title complex, tri(o-chlorobenzyl)tin ester of 4-pyridinecarboxylic acid, has been synthesized by the reaction of bis[tri(2-chlorobenzyl)tin] oxide with 4-pyridinyl carboxylic acid and characterized by elemental...The title complex, tri(o-chlorobenzyl)tin ester of 4-pyridinecarboxylic acid, has been synthesized by the reaction of bis[tri(2-chlorobenzyl)tin] oxide with 4-pyridinyl carboxylic acid and characterized by elemental analysis, IR and H NMR, and its crystal structure was 1 determined by X-ray single-crystal diffraction. The crystal belongs to triclinic, space group P21/n with a = 8.821(7), b = 18.888(15), c = 15.333(12) ?, β = 92.390(12)°, Z = 4, V = 2552(3) ?3, Dc= 1.607 g/cm3, μ = 1.340 mm-1, F(000) = 1232, R = 0.0408 and wR = 0.0962. In the molecular structure of the title complex, the tin atoms are five-coordinated into a trigonal bipyramidal geometry by coordinating to the intermolecular pyridine N atoms of carboxylate groups. The resulting structure is a one-dimensional linear polymer containing Sn–O (2.150(4) ?) and Sn–N (2.522(4) ?) bonds.展开更多
The structures and second-order nonlinear optical （NLO） properties of a series of chlorobenzyl-o-carboranes derivatives （1 12） containing different push-pull groups have been studied by density functional theory ...The structures and second-order nonlinear optical （NLO） properties of a series of chlorobenzyl-o-carboranes derivatives （1 12） containing different push-pull groups have been studied by density functional theory （DFT） cal- culation. Our theoretical calculations show that the static first hyperpolarizability （fltot） values gradually increase with increasing the π-conjugation length and the strength of electron donor group. Especially, compound 12 exhibits the largest βtot （62.404 × 10^-30 esu） by introducing tetrathiafulvalene （TTF）, which is about 76 times larger than that of compound 1 containing aryl. This means that the appropriate structural modification can substantially increase the first hyperpolarizabilities of the studied compounds. For the sake of understanding the origin of these large NLO responses, the frontier molecular orbitals （FMOs）, electron density difference maps （EDDMs）, orbital energy and electronic transition energy of the studied compounds are analyzed. According to the two-state model, the lower transition energy plays an important role in increasing the first hyperpolarizability values. This study may evoke possible ways to design preferable NLO materials.展开更多
The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbc...The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.展开更多
The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=...The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=2.1243(6), b=2. 2136(6), c=1.1242(3)nm,V=5.286(2)nm3, Z=8, Dx=1.560Mg·m-3, ì(MoKá)=13.86 cm-1,F(000)=2480,find R=0.0331 for 2191 unique reflection . The bo nd lengths of Sn-C is 0.2167,0.2183nm,respectively.The tin atom has a distorte d tetrahedral geometry. The study on title compound has been performed,with ab i nitio calculation by means of G98W package and taking Lanl2dz basis set.The stab ilities of the compound,some frontier molecular orbital energies,the populations of the atomic net charges in compound and composition characteristics of some f rontier molecular orbitals have been investigated. CCDC:180868.展开更多
The structure of N -(4-chlorobenzyl)-2,3-methenedioxy-9-acetoxyl-10-methyloxyl-7,8,13,13a-tetrahydro-8H-dibenzo-quinolizine chloride has been studied with IR, MS, HRMS and NMR( 1HNMR, 13 CNMR, COSY, HETCOR).
基金Project supported by the National Technology R&D Program(No.2011 BAE06B01)
文摘The title compound was synthesized by the reaction of 4-tert-butyl-5-（4-chlorobenzyl）-2-aminothiazole with 2,6-difluorobenzoic acid. The crystal structure of the title compound, C21H19ClF2N2OS, was determined by single-crystal X-ray diffraction. The crystal belongs to the triclinic system, space group Pbca with a = 12.6479（13）, b = 13.1204（13）, c = 14.1341（15）, Z = 4, V = 2011.5（4）3, Mr = 420.89, Dc = 1.390 g/cm3, S = 1.023, μ = 0.326 mm-1, F（000） = 872, the final R = 0.0365 and wR = 0.0880 for 6101 observed reflections（I 〉 2σ（I））, and R = 0.0507, wR = 0.0978 for 7779 independent reflections. X-ray crystal structure displays that the hydrogen bonding interactions observed link the molecules to form a dimeric unit. The preliminary biological test of the title compound shows good antitumor activity, with IC50 of 0.046 μmol/mL against the Hela cell line.
基金Supported by the Central University Basic Scientific Research Fund of Hunan University (2009)the Key Scientific and Technological Project of Changsha, Hunan Province (No. 0901077-31)
文摘The title compound has been synthesized by the reaction of 3,3-dimethyl-1-（1H-1,2,4-triazol-1-yl）butan-2-one oxime with 2-chlorobenzyl chloride, and then treated with 65～68% HNO3. Its crystal structure was determined by single-crystal X-ray diffraction. The crystal belongs to the monoclinic system, space group P21/c with a = 14.5481（8）, b = 9.3351（5）, c = 13.1911（7） , β = 98.9450（10）°, Z = 4, V = 1769.67（17） 3, Mr = 369.81, Dc = 1.388 g/cm3, S = 1.06, μ = 0.247 mm-1, F（000） = 776, the final R = 0.0352 and wR = 0.0960 for 3069 observed reflections （I 2σ（I））. X-ray crystal structure presents the intramolecular N–H…O hydrogen bond. The packing is nearly parallel without π-π stacking interactions between two adjacent phenyl rings and stabilized by Van der Waals force. The preliminary bioassay shows that the title compound possesses fungicidal activity against Gibberella zeae at the dosage of 25 mg/L.
文摘The title complex, tri(o-chlorobenzyl)tin ester of 4-pyridinecarboxylic acid, has been synthesized by the reaction of bis[tri(2-chlorobenzyl)tin] oxide with 4-pyridinyl carboxylic acid and characterized by elemental analysis, IR and H NMR, and its crystal structure was 1 determined by X-ray single-crystal diffraction. The crystal belongs to triclinic, space group P21/n with a = 8.821(7), b = 18.888(15), c = 15.333(12) ?, β = 92.390(12)°, Z = 4, V = 2552(3) ?3, Dc= 1.607 g/cm3, μ = 1.340 mm-1, F(000) = 1232, R = 0.0408 and wR = 0.0962. In the molecular structure of the title complex, the tin atoms are five-coordinated into a trigonal bipyramidal geometry by coordinating to the intermolecular pyridine N atoms of carboxylate groups. The resulting structure is a one-dimensional linear polymer containing Sn–O (2.150(4) ?) and Sn–N (2.522(4) ?) bonds.
文摘The structures and second-order nonlinear optical （NLO） properties of a series of chlorobenzyl-o-carboranes derivatives （1 12） containing different push-pull groups have been studied by density functional theory （DFT） cal- culation. Our theoretical calculations show that the static first hyperpolarizability （fltot） values gradually increase with increasing the π-conjugation length and the strength of electron donor group. Especially, compound 12 exhibits the largest βtot （62.404 × 10^-30 esu） by introducing tetrathiafulvalene （TTF）, which is about 76 times larger than that of compound 1 containing aryl. This means that the appropriate structural modification can substantially increase the first hyperpolarizabilities of the studied compounds. For the sake of understanding the origin of these large NLO responses, the frontier molecular orbitals （FMOs）, electron density difference maps （EDDMs）, orbital energy and electronic transition energy of the studied compounds are analyzed. According to the two-state model, the lower transition energy plays an important role in increasing the first hyperpolarizability values. This study may evoke possible ways to design preferable NLO materials.
文摘The novel complex tri(o chlorobenzyl)tin ferrocenecarboxylate have been synthesized.The crystal structure of the complex has been determined by X ray diffraction.The crystal belong to orthorhombic with space group Pbca with a=0.1242(5), b=1.7242(7), c=3.0583(13)nm, V=5.928(4)nm3,Z=8, Dc=1.623g·cm-3,μ(MoKα)= 0.1631cm-1,F(000)=2896,R1=0.0461,wR2=0.0931. The bond lengths of Sn C is 0.2148(4), 0.2152(6) and 0.2176(5)nm, respectively. The Sn O is 0.2073(4)nm. The tin atom has a distorted tetrahedral geometry. The study on title complex has been performed,with quantum chemistry calculation by means of G98W package and taking Lanl2dz basis set. The stability of the complex, some frontier molecular orbital energies, the populations of the atomic net charges in complex and composition characteristics of some frontier molecular orbitals have been investigated. CCDC: 184267.
文摘The tetra(p-chlorobenzyl)tin has been synthesized via reaction of p-chlo robenzyl chloride with Sn and structurally determined by X-ray diffraction met hod. The crystal belongs to orthorhombic space group Fdd2 with a=2.1243(6), b=2. 2136(6), c=1.1242(3)nm,V=5.286(2)nm3, Z=8, Dx=1.560Mg·m-3, ì(MoKá)=13.86 cm-1,F(000)=2480,find R=0.0331 for 2191 unique reflection . The bo nd lengths of Sn-C is 0.2167,0.2183nm,respectively.The tin atom has a distorte d tetrahedral geometry. The study on title compound has been performed,with ab i nitio calculation by means of G98W package and taking Lanl2dz basis set.The stab ilities of the compound,some frontier molecular orbital energies,the populations of the atomic net charges in compound and composition characteristics of some f rontier molecular orbitals have been investigated. CCDC:180868.
文摘The structure of N -(4-chlorobenzyl)-2,3-methenedioxy-9-acetoxyl-10-methyloxyl-7,8,13,13a-tetrahydro-8H-dibenzo-quinolizine chloride has been studied with IR, MS, HRMS and NMR( 1HNMR, 13 CNMR, COSY, HETCOR).
