ABINITIO STUDIES OF STRUCTURAL FEATURES NOT EASILY AMENABLE TO EXPERIMENT .30. CONFORMATIONAL-ANALYSIS AND MOLECULAR-STRUCTURES OF PROPANAL AND BUTANAL

被引:19
作者
KLIMKOWSKI, VJ [1 ]
VANNUFFEL, P [1 ]
VANDENENDEN, L [1 ]
VANALSENOY, C [1 ]
GEISE, HJ [1 ]
SCARSDALE, JN [1 ]
SCHAFER, L [1 ]
机构
[1] UNIV INSTELLING ANTWERP,DEPT CHEM,B-2610 WILRIJK,BELGIUM
关键词
D O I
10.1002/jcc.540050203
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
引用
收藏
页码:122 / 128
页数:7
相关论文
共 18 条
[1]   MOLECULAR-ORBITAL CONSTRAINED ELECTRON-DIFFRACTION STUDIES .4. CONFORMATIONAL-ANALYSIS OF THE METHYL-ESTER OF GLYCINE [J].
KLIMKOWSKI, VJ ;
EWBANK, JD ;
VANALSENOY, C ;
SCARSDALE, JN ;
SCHAFER, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (06) :1476-1480
[2]   ABINITIO STUDIES OF STRUCTURAL FEATURES NOT EASILY AMENABLE TO EXPERIMENT .25. CONFORMATIONAL-ANALYSIS OF METHYL PROPANOATE AND COMPARISON WITH THE METHYL-ESTER OF GLYCINE [J].
KLIMKOWSKI, VJ ;
SCARSDALE, JN ;
SCHAFER, L .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1983, 4 (04) :494-498
[3]  
KLIMKOWSKI VJ, 1983, J MOL STRUCT, V105, P169
[5]   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
[6]  
MCKEAN DC, J MOL STRUCT
[7]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&
[8]   EFFICIENT ABINITIO GRADIENT PROGRAM [J].
PULAY, P .
THEORETICA CHIMICA ACTA, 1979, 50 (04) :299-312
[9]   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
[10]  
Scarsdale J. N., 1982, THEOCHEM, V3, P277, DOI 10.1016/0166-1280(82)80200-5