Quantum chemical evidence for C-H-C hydrogen bonding

被引:47
作者
Platts, JA
Howard, ST
Wozniak, K
机构
[1] UNIV WALES COLL CARDIFF,DEPT CHEM,CARDIFF CF1 3TB,S GLAM,WALES
[2] UNIV WARSAW,DEPT CHEM,PL-02903 WARSAW,POLAND
关键词
D O I
10.1039/cc9960000063
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Ab initio MP2/6-311++G(3d,3p) calculations indicate that C-H ... C hydrogen bonds with strengths of up to 35 kJ mol(-1) may exist in complexes of ylides with molecules containing acidic hydrogens.
引用
收藏
页码:63 / 64
页数:2
相关论文
共 28 条
[1]  
BACKSAY GB, 1992, MOL PHYS, V77, P61
[2]   BONDED AND NONBONDED CHARGE CONCENTRATIONS AND THEIR RELATION TO MOLECULAR-GEOMETRY AND REACTIVITY [J].
BADER, RFW ;
MACDOUGALL, PJ ;
LAU, CDH .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1984, 106 (06) :1594-1605
[3]   CALCULATION OF SMALL MOLECULAR INTERACTIONS BY DIFFERENCES OF SEPARATE TOTAL ENERGIES - SOME PROCEDURES WITH REDUCED ERRORS [J].
BOYS, SF ;
BERNARDI, F .
MOLECULAR PHYSICS, 1970, 19 (04) :553-&
[4]   CONTROL OF SELF-ASSEMBLY AND REVERSIBLE ENCAPSULATION OF XENON IN A SELF-ASSEMBLING DIMER BY ACID-BASE CHEMISTRY [J].
BRANDA, N ;
GROTZFELD, RM ;
VALDES, C ;
REBEK, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (01) :85-88
[5]   PREDICTION OF THE STRUCTURES OF HYDROGEN-BONDED COMPLEXES USING THE LAPLACIAN OF THE CHARGE-DENSITY [J].
CARROLL, MT ;
CHANG, C ;
BADER, RFW .
MOLECULAR PHYSICS, 1988, 63 (03) :387-405
[6]   SECONDARY INTERACTIONS IN WEAKLY-BOUND COMPLEXES - A HIGHLY NONLINEAR HYDROGEN-BOND IN THIIRANE...HCN ESTABLISHED BY ROTATIONAL SPECTROSCOPY [J].
COSLEOU, J ;
LISTER, DG ;
LEGON, AC .
CHEMICAL PHYSICS LETTERS, 1994, 231 (2-3) :151-158
[8]  
Desiraju G. R., 1989, DESIGN ORGANIC SOLID
[9]   THE C-H...O HYDROGEN-BOND IN CRYSTALS - WHAT IS IT [J].
DESIRAJU, GR .
ACCOUNTS OF CHEMICAL RESEARCH, 1991, 24 (10) :290-296
[10]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].
FRISCH, MJ ;
POPLE, JA ;
BINKLEY, JS .
JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269