CRYSTAL-STRUCTURES OF 4,4'-DIMETHOXYDITHIOPHENE AND COMPARISON WITH QUANTUM-MECHANICAL CALCULATIONS

被引:17
作者
PAULUS, EF [1 ]
SIAM, K [1 ]
WOLINSKI, K [1 ]
SCHAFER, L [1 ]
机构
[1] UNIV ARKANSAS,DEPT CHEM & BIOCHEM,FAYETTEVILLE,AR 72701
关键词
D O I
10.1016/0022-2860(89)85014-8
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:171 / 179
页数:9
相关论文
共 19 条
[1]  
[Anonymous], 1974, INT TABLES XRAY CRYS, VIV
[2]   INTERPRETATION OF THE MICROWAVE-SPECTRUM OF 2-METHOXY ETHYLAMINE USING ITS ABINITIO STRUCTURES [J].
CAMINATI, W ;
SIAM, K ;
EWBANK, JD ;
SCHAFER, L .
JOURNAL OF MOLECULAR STRUCTURE, 1987, 158 :237-247
[3]   ON APPLICATION OF PHASE RELATIONSHIPS TO COMPLEX STRUCTURES .2. GETTING A GOOD START [J].
GERMAIN, G ;
MAIN, P ;
WOOLFSON, MM .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL CRYSTALLOGRAPHY AND CRYSTAL CHEMISTRY, 1970, B 26 :274-&
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .22. SMALL SPLIT-VALENCE BASIS-SETS FOR 2ND-ROW ELEMENTS [J].
GORDON, MS ;
BINKLEY, JS ;
POPLE, JA ;
PIETRO, WJ ;
HEHRE, WJ .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1982, 104 (10) :2797-2803
[5]   GAS-SOLID MOLECULAR-STRUCTURE DIFFERENCES [J].
HARGITTAI, M ;
HARGITTAI, I .
PHYSICS AND CHEMISTRY OF MINERALS, 1987, 14 (05) :413-425
[6]   ABINITIO STUDIES OF STRUCTURAL FEATURES NOT EASILY AMENABLE TO EXPERIMENT .35. CRITICAL COMPARISON OF THE ABINITIO AND SPECTROSCOPIC METHYL-C - H-BOND LENGTH DIFFERENCE IN ACETYL COMPOUNDS, CH3C(=O)X [J].
KLIMKOWSKI, VJ ;
PULAY, P ;
EWBANK, JD ;
MCKEAN, DC ;
SCHAFER, L .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 1984, 5 (06) :517-522
[7]  
KLIMKOWSKI VJ, 1982, J AM CHEM SOC, V104, P1467
[8]   CH BOND LENGTH VARIATIONS DUE TO THE INTRAMOLECULAR ENVIRONMENT - A COMPARISON OF THE RESULTS OBTAINED BY THE METHOD OF ISOLATED CH STRETCHING FREQUENCIES AND BY ABINITIO GRADIENT CALCULATIONS [J].
MCKEAN, DC ;
BOGGS, JE ;
SCHAFER, L .
JOURNAL OF MOLECULAR STRUCTURE, 1984, 116 (3-4) :313-330
[10]   STRUCTURE OF 3,3'-DIMETHOXY-2,2'-BITHIOPHENE AND COMPARISON WITH QUANTUM-MECHANICAL CALCULATIONS [J].
PAULUS, EF ;
DAMMEL, R ;
KAMPF, G ;
WEGENER, P ;
SIAM, K ;
WOLINSKI, K ;
SCHAFER, L .
ACTA CRYSTALLOGRAPHICA SECTION B-STRUCTURAL SCIENCE, 1988, 44 :509-512