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C4H4Y(Y=O，S)与LiCH3分子间锂键相互作用的密度泛函理论及二级微扰理论研究 被引量：2

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摘要 在DFT-B3LYP/6-311++G**水平上求得C4H4Y---LiCH3锂键复合物势能面上的3个稳定构型,频率分析表明,复合物中C10-Li14在键长增大的情况下发生了反常的伸缩振动频率蓝移.经MP2/6-311++G**水平计算,在3个复合物中,含基组重叠误差(BSSE)及零点振动能(ZEP)校正的单体间相互作用能分别为?45.75,?35.70和?39.10kJ.mol?1.自然键轨道理论(NBO)分析表明,C4H4O和LiCH3间可以分别形成n-σ和π-s型两种锂键复合物(复合物Ⅰ和复合物Ⅱ),而C4H4S和LiCH3间形成的复合物Ⅲ中同时具有π-s和n-s型的锂键相互作用.另外,分子中原子理论(AIM)分析也表明,3种复合物中均存在分子间锂键弱相互作用.
作者 袁焜 吕玲玲 刘艳芝
机构地区 天水师范学院生命科学与化学学院
出处 《科学通报》 CAS CSCD 北大核心 2008年第6期633-640,共8页 Chinese Science Bulletin
基金 甘肃省教育厅研究生导师科研基金资助项目(批准号:07-08-12)
关键词 C4H4Y…LiCH3锂键复合物 理论计算 自然键轨道理论 分子中原子理论
分类号 O641.1 [理学—物理化学]
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参考文献40

  • 1Weber J M, Kelley J A, Robertson W H, et al. Hydration of a structured excess charge distribution: Infrared spectroscopy of the O2^- · (H2O)m (1≤n≤5) clusters. J Chem Phys, 2001, 114(6): 2698-2706
  • 2Woronowicz E A, Robertson W H, Weddle G H, et al. Infrared spectroscopic characterization of the symmetrical hydration motiy in the SO2^-· H2O complex. J Phys Chem A, 2002, 106(31): 7086-7089
  • 3Cai Z L, Reimers J R. The first singlet (n, π^*) and (π,π^*) excited states of the hydrogen-bonded complex between water and pyridine. J Phys Chem A, 2002, 106 (37): 8769-8778
  • 4Mohri F. A molecular orbital explanation of bond distance variation caused by hydrogen bond formation. J Mol Struct (Theochem), 2006, 770(1-3): 179-184
  • 5Reynisson J, Steenken S. The complexation energy of the one-electron oxidized guanine-cytosine base pair and its parent system with small cations. A DFT-study. J Mol Struct (Themchem), 2003, 635(1-3): 133-139
  • 6Tejender S T, Gautam R D. Theoretical investigation of C-H…M interactions in organometallic complexes: A natural bond orbital (NBO) study. J Mol Struct (Theochem), 2007, 810(1-3): 143-154
  • 7Kim C K, Lee K A, Kim C K, et al. NBO analyses of the back-bonding in metal-olefin complexes. Chem Phys Letter, 2004, 391(4-6): 321-324
  • 8赵影,曾艳丽,张雪英,郑世钧,孟令鹏.乙烯、乙炔与双卤分子间π型卤键的电子密度拓扑研究[J].物理化学学报,2006,22(12):1526-1531. 被引量：14
  • 9Li Y, Wu D, Li Z R, et al. Do single-electron lithium bonds exist? Prediction and characterization of the H3C…Li-Y (Y=H, F, OH, CN, NC, and CCH) complexes. J Chem Phys, 2006, 125(8): 084317
  • 10Stoilova D. Hydrogen bonding systems in metal (Ⅱ) formate dihydrates, M(HCOO)2 · 2H2O (M=Mg, Mn, Co, Ni, Cu, and Zn). Double matrix infrared spectroscopy. J Mol Struct, 2006, 798 (1-3): 141-148

二级参考文献30

  • 1[1]Steiner T. Unrolling the hydrogen bond properties of CH...O interactions. Chem Commun, 1997, 727～734
  • 2[2]Rozas I, Alkorta I, Elguero J. Bifurcated hydrogen bonds: Three-centered interactions. J Phys Chem, 1998, 102: 9925～9932
  • 3[3]Zhang Y H, Hao Jin K, Wang X, et al. A theoretical study of some pseudo-? hydrogen-bonded complexes: Cycopropane@HCl and tetrahedrane@HCl. J Mol Struct(Theochem), 1998, 455: 85～99
  • 4[4]Li Z R, Li Z S, Huang X R, et al. Long range π-type hydrogen bond in the dimers (HF)2, (H2O)2, and H2O-HF. J Phys Chem, 2001, 105: 1163～1168
  • 5[5]Radu C, James E J. Dihydrogen bonding: Structures, energetics, and dynamics. Chem Rev, 2001, 101: 1963～1980
  • 6[6]Motdunori T, Hidekazu T, Koichiro N, et al. Calorimetric and molecular orbital studies of hydrogen bonding between hydrogen fluoride and cyclic ethers. J Am Chem Soc, 1978, 100: 7189～7196
  • 7[7]Shea J A, Kukolich S G. The rotational spectrum and molecular stucture of the furan-HCl complex. J Phys Chem, 1986, 78(6): 3545～3551
  • 8[8]Mellouki A, Lievin J, Herman M. The vibrational spectrum of pyrrole (C4H5N) and furan (C4H4O) in the gas phase. Chem Phys, 2001, 271: 239～266
  • 9[9]Rozas I, Alkorta I, Elguero J. Unusual hydrogen bonds: H...? interations. J Phys Chem, 1997, 101: 9457～9463
  • 10[10]Jiang J C, Tsai M H. Ab initio study of the hydrogen bonding between pyrrole and hydrogen fluoride: A comparison of NH...F and FH...? interactions. J Phys Chem, 1997, 101: 1982～1988

共引文献26

同被引文献75

  • 1赵影,曾艳丽,张雪英,郑世钧,孟令鹏.乙烯、乙炔与双卤分子间π型卤键的电子密度拓扑研究[J].物理化学学报,2006,22(12):1526-1531. 被引量：14
  • 2袁焜,吕玲玲,王云普,刘艳芝.H_2C=S…HCl氢键复合物结构和性质的密度泛函及自然键轨道理论研究[J].科学通报,2007,52(10):1128-1135. 被引量：5
  • 3Stoilova D. Hydrogen bonding systems in metal (Ⅱ ) formate dihydrates, M(HCOO)2 · 2H20 (M=Mg, Mn, Co, Ni, Cu, and Zn). Double matrix infrared spectroscopy. J Mol Struct, 2006, 798 (1-3): 141 -148
  • 4Yang Y, Zhang WJ. Theoretical study of N-H…H-B blue-shifted dihydrogen bond. J Mol Struct (Theochem), 2007, 814(1-3): 113-117
  • 5Dega-Szafran Z, Dulewicz E, Szafran M, et al. Structure, conformation and hydrogen bonding of 4-(N-methylpiperidinium)-butyric acid bromide. J Mol Struct, 2006, 828 (1-3): 19-24
  • 6Dunbar R C. Complexation of Na^+ and K^+ to aromatic amino acids: A density functional computational study of cation-π interactions. J Phys Chem A, 2000, 104(34): 8067-8074
  • 7Bloemink H I, Hollway J H, Legon A C. Geometry and nature of the binding of the pre-reactive complex C2H4…CIF from its rotational spectrum. Chem Phys Lett, 1996, 250(5-6): 567-575
  • 8Shea J A, Fylgare W H. The rotational spectrum and molecular structure of the ethylene-HF complex. J Chem Phys, 1982, 76(10): 4857-4864
  • 9Feng Y, Liu L, WangJ T, et al. Blue-shifted lithium bonds. Chem Commun, 2004, 1:88-89
  • 10Vila A, Vila E, Mosquera R A. Topological characterisation of intermolecular lithium bonding. Chem Phys, 2006, 326(2-3): 401- 408

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科学通报
2008年 第6期

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