Molecular versus supramolecular chemistry: The rotational barriers about covalent bonds and hydrogen bonds

被引:8
作者
Alkorta, I [1 ]
Elguero, J [1 ]
机构
[1] CSIC, Inst Quim Med, E-28006 Madrid, Spain
关键词
1,1,1-trifluoroethane; ethylene; hydrogen bonds; trifluoromethane/ammonia dimer; water dimer;
D O I
10.1023/A:1013429532324
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The barrier about the C-C bond in 1,1,1-trifluoroethane amounts to 13-14 U mol(-1) while that about the hydrogen bond in the trifluoromethane/ammonia complex is almost null.
引用
收藏
页码:97 / 98
页数:2
相关论文
共 17 条
[1]  
ALCAMI M, 2002, IN PRESS PHYS CHEM C
[2]   Dissociation energies and rotational barriers about CC single, double, and triple bonds: A hybrid HF-DFT approach (Becke3LYP/6-311++G**) [J].
Alkorta, I ;
Elguero, J .
STRUCTURAL CHEMISTRY, 1998, 9 (01) :59-63
[3]   ORIGIN OF ROTATION AND INVERSION BARRIERS [J].
BADER, RFW ;
CHEESEMAN, JR ;
LAIDIG, KE ;
WIBERG, KB ;
BRENEMAN, C .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1990, 112 (18) :6530-6536
[4]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[5]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .9. EXTENDED GAUSSIAN-TYPE BASIS FOR MOLECULAR-ORBITAL STUDIES OF ORGANIC MOLECULES [J].
DITCHFIELD, R ;
HEHRE, WJ ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1971, 54 (02) :724-+
[6]  
ELIAL EL, 1994, STEREOCHEMISTRY ORGA, P35
[7]   ROTATIONAL SPECTRUM AND STRUCTURE OF CF3H-NH3 [J].
FRASER, GT ;
LOVAS, FJ ;
SUENRAM, RD ;
NELSON, DD ;
KLEMPERER, W .
JOURNAL OF CHEMICAL PHYSICS, 1986, 84 (11) :5983-5988
[8]  
Frisch M.J., 2016, Gaussian 16 Revision C. 01. 2016, V16, P01
[9]   CHIRALITY OF THE ELECTRON-DENSITY DISTRIBUTION IN METHYL-GROUPS WITH LOCAL C-3 SYMMETRY [J].
GUTIERREZ, A ;
JACKSON, JE ;
MISLOW, K .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1985, 107 (10) :2880-2885
[10]   THEORETICAL STUDIES OF HYDROGEN-BONDED DIMERS - COMPLEXES INVOLVING HF, H2O, NH3, HCL, H2S, PH3, HCN, HNC, HCP, CH2NH, H2CS, H2CO, CH4, CF3H, C2H2, C2H4, C6H6, F-, AND H3O+ [J].
KOLLMAN, P ;
MCKELVEY, J ;
JOHANSSON, A ;
ROTHENBERG, S .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (05) :955-965