PROTON CHEMICAL-SHIFT TENSORS IN HYDROGEN-BONDED DIMERS OF RCOOH AND ROH

被引:85
作者
ROHLFING, CM
ALLEN, LC
DITCHFIELD, R
机构
[1] PRINCETON UNIV,DEPT CHEM,PRINCETON,NJ 08544
[2] DARTMOUTH COLL,DEPT CHEM,HANOVER,NH 03755
关键词
D O I
10.1063/1.445589
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
引用
收藏
页码:4958 / 4966
页数:9
相关论文
共 40 条
[31]   PRINCIPAL VALUES AND PRINCIPAL DIRECTIONS OF MAGNETIC SHIELDING TENSORS IN CONJUGATED MOLECULES - ABINITIO QUANTUM-MECHANICAL CALCULATIONS [J].
PRADO, FR ;
GIESSNERPRETTRE, C .
JOURNAL OF MAGNETIC RESONANCE, 1982, 47 (01) :103-117
[32]   NON-EMPIRICAL CALCULATIONS OF THE NUCLEAR MAGNETIC-RESONANCE SPECTRA OF IMIDAZOLE AND HYDRATED IMIDAZOLE [J].
PRADO, FR ;
GIESSNERPRETTRE, C ;
PULLMAN, B .
ORGANIC MAGNETIC RESONANCE, 1981, 16 (02) :103-110
[33]   AB INITIO CALCULATION OF FORCE CONSTANTS AND EQUILIBRIUM GEOMETRIES IN POLYATOMIC MOLECULES .I. THEORY [J].
PULAY, P .
MOLECULAR PHYSICS, 1969, 17 (02) :197-&
[34]   THEORETICAL STUDIES OF EFFECT OF ELECTRON CORRELATION ON GEOMETRY AND BARRIERS TO INTERNAL-ROTATION IN HYDROGEN-PEROXIDE [J].
RODWELL, WR ;
CARLSEN, NR ;
RADOM, L .
CHEMICAL PHYSICS, 1978, 31 (02) :177-186
[35]   PROTON CHEMICAL-SHIFT TENSORS IN NEUTRAL AND IONIC O-H= O HYDROGEN-BONDS [J].
ROHLFING, CM ;
ALLEN, LC ;
DITCHFIELD, R .
CHEMICAL PHYSICS LETTERS, 1982, 86 (04) :380-383
[36]   AB-INITIO COMPUTATION OF FORCE CONSTANTS .1. 2ND AND 3RD PERIOD HYDRIDES [J].
SCHLEGEL, HB ;
WOLFE, S ;
BERNARDI, F .
JOURNAL OF CHEMICAL PHYSICS, 1975, 63 (08) :3632-3638
[37]  
SCHLEGEL HB, 1981, QUANTUM CHEM PROGRAM, V1, P427
[38]   MOLECULAR-ORBITAL CALCULATION OF PROTON SHIELDING TENSORS FOR THE INTERPRETATION OF SOLID-STATE NMR DATA [J].
STERNBERG, U ;
ROSENBERGER, H .
CHEMICAL PHYSICS, 1981, 55 (02) :275-282
[39]   STRUCTURE AND PROPERTIES OF HYDROGEN-BONDS BETWEEN ELECTRONEGATIVE ATOMS OF SECOND AND THIRD ROWS [J].
TOPP, WC ;
ALLEN, LC .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1974, 96 (16) :5291-5293
[40]   THEORETICAL-STUDIES OF MAGNETIC SHIELDING IN HCN AND (HCN)2 [J].
TSE, JS .
CHEMICAL PHYSICS LETTERS, 1982, 92 (02) :144-149