STUDIES ON THE BORON-NITROGEN BOND-LENGTH OF THE CLASSICAL DONOR-ACCEPTOR COMPLEX H3N-BF3

被引:50
作者
JONAS, V [1 ]
FRENKING, G [1 ]
机构
[1] UNIV MARBURG,FACHBEREICH CHEM,D-35032 MARBURG,GERMANY
关键词
D O I
10.1039/c39940001489
中图分类号
O6 [化学];
学科分类号
0703 ;
摘要
Quantum mechanical calculations at correlated levels using different basis sets predict that the B-N bond length of H3N-BF3 is 1.68 +/- 0.02 Angstrom; the previously reported value of 1.59 +/- 0.03 Angstrom, which is based on microwave spectroscopic investigations, is probably too short.
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页码:1489 / 1490
页数:2
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共 34 条
[1]   ELECTRONIC-STRUCTURE CALCULATIONS ON WORKSTATION COMPUTERS - THE PROGRAM SYSTEM TURBOMOLE [J].
AHLRICHS, R ;
BAR, M ;
HASER, M ;
HORN, H ;
KOLMEL, C .
CHEMICAL PHYSICS LETTERS, 1989, 162 (03) :165-169
[2]  
BAY CM, 1958, J CHEM SOC, P1258
[3]   MOLLER-PLESSET THEORY FOR ATOMIC GROUND-STATE ENERGIES [J].
BINKLEY, JS ;
POPLE, JA .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1975, 9 (02) :229-236
[4]   SOLVATION EFFECTS ON GEOMETRY AND CHEMICAL-SHIFTS - AN ABINITIO IGLO RECONCILIATION OF APPARENT EXPERIMENTAL INCONSISTENCIES ON H3B.NH3 [J].
BUHL, M ;
STEINKE, T ;
SCHLEYER, PV ;
BOESE, R .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1991, 30 (09) :1160-1161
[5]  
Buhl M., 1991, ANGEW CHEM, V103, P1179
[6]   UNUSUALLY LARGE GAS-SOLID STRUCTURE DIFFERENCES - A CRYSTALLOGRAPHIC STUDY OF HCN-BF3 [J].
BURNS, WA ;
LEOPOLD, KR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1993, 115 (24) :11622-11623
[7]   MICROWAVE-SPECTRA OF TRIMETHYLAMINE-BORANE - BORON-NITROGEN DISTANCE AND MOLECULAR DIPOLE-MOMENT [J].
CASSOUX, P ;
KUCZKOWSKI, RL ;
BRYAN, PS ;
TAYLOR, RC .
INORGANIC CHEMISTRY, 1975, 14 (01) :126-129
[8]   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-+
[9]   VANDERWAALS VS COVALENT BONDING - MICROWAVE CHARACTERIZATION OF A STRUCTURALLY INTERMEDIATE CASE [J].
DVORAK, MA ;
FORD, RS ;
SUENRAM, RD ;
LOVAS, FJ ;
LEOPOLD, KR .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1992, 114 (01) :108-115
[10]  
Frisch M., GAUSSIAN 92