THE EQUILIBRIUM C-H BOND-LENGTH

被引:70
作者
DEMAISON, J
WLODARCZAK, G
机构
[1] Laboratoire de Spectroscopie Hertzienne, URA CNRS 249, Université de Lille I, Villeneuve d'Ascq Cedex, P5
关键词
STRUCTURE CORRELATIONS; R(E)(C-H); R(G)(C-H); AB-INITIO MO CALCULATIONS;
D O I
10.1007/BF02278696
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
The equilibrium C-H bond length has been determined up to now for about 40 polyatomic molecules. These data are used to demonstrate the existence of quantitative correlations between r(e)(C-H), isolated C-H bond stretching frequency and average distance r(g). It is also shown that ab initio calculations are often reliable to calculate the absolute value of r(e)(C-H), if an empirical correction is made. Some other correlations are also discussed. Finally, accurate r(e)(C-H) values are predicted for simple molecules.
引用
收藏
页码:57 / 66
页数:10
相关论文
共 114 条
[82]   CH STRETCHING FREQUENCIES, BOND LENGTHS AND DISSOCIATION ENERGIES [J].
MCKEAN, DC ;
DUNCAN, JL ;
BATT, L .
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1973, A 29 (06) :1037-1049
[83]   C-13 SPLITTINGS IN PROTON MAGNETIC RESONANCE SPECTRA .2. BONDING IN SUBSTITUTED METHANES [J].
MULLER, N ;
PRITCHARD, DE .
JOURNAL OF CHEMICAL PHYSICS, 1959, 31 (06) :1471-1476
[85]   ESTIMATION OF EQUILIBRIUM STRUCTURE BY USE OF ISOTOPIC DIFFERENCES IN THE RZ STRUCTURE - MODIFICATION OF THE MASS DEPENDENCE METHOD AND APPLICATION TO H2O, H2CO, AND H2CS [J].
NAKATA, M ;
KUCHITSU, K ;
MILLS, IM .
JOURNAL OF PHYSICAL CHEMISTRY, 1984, 88 (03) :344-348
[86]  
NAKATA M, 1990, B FAC GEN ED U TOKYO, V27, P153
[87]  
NEMES L, 1984, VIBRATIONAL SPECTRA, V13, P162
[88]   GEOMETRICAL STRUCTURE OF ALLENE STUDIED BY A JOINT ANALYSIS OF ELECTRON-DIFFRACTION AND SPECTROSCOPIC DATA [J].
OHSHIMA, Y ;
YAMAMOTO, S ;
NAKATA, M ;
KUCHITSU, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1987, 91 (18) :4696-4700
[89]   PURE ROTATIONAL SPECTRA OF 1,2-BENZENE-D2 AND 1,3-BENZENE-D2 OBSERVED BY MICROWAVE FOURIER-TRANSFORM SPECTROSCOPY [J].
OLDANI, M ;
WIDMER, R ;
GRASSI, G ;
BAUDER, A .
JOURNAL OF MOLECULAR STRUCTURE, 1988, 190 :31-40
[90]   SYSTEMATIC ABINITIO GRADIENT CALCULATION OF MOLECULAR GEOMETRIES, FORCE CONSTANTS, AND DIPOLE-MOMENT DERIVATIVES [J].
PULAY, P ;
FOGARASI, G ;
PANG, F ;
BOGGS, JE .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (10) :2550-2560