Ab initio calculations on heteroatomic systems using density functional theory and diffuse basis functions

被引:8
作者
Warner, PM
机构
[1] Department of Chemistry, Northeastern University, Boston
关键词
D O I
10.1021/jo952259j
中图分类号
O62 [有机化学];
学科分类号
070303 ; 081704 ;
摘要
[No abstract available]
引用
收藏
页码:7192 / 7194
页数:3
相关论文
共 41 条
[1]   DO SILYLENES ALWAYS DIMERIZE TO DISILENES - NOVEL SILYLENE DIMERS WITH UNUSUAL STRUCTURES [J].
APELOIG, Y ;
MULLER, T .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5363-5364
[2]  
APPEL R, 1990, MULTIPLE BONDS LOW C, P172
[3]   DENSITY-FUNCTIONAL THERMOCHEMISTRY .3. THE ROLE OF EXACT EXCHANGE [J].
BECKE, AD .
JOURNAL OF CHEMICAL PHYSICS, 1993, 98 (07) :5648-5652
[4]   STRAIN ENERGIES IN [N]TRIANGULANES AND SPIROCYCLOPROPANATED CYCLOBUTANES - AN EXPERIMENTAL-STUDY [J].
BECKHAUS, HD ;
RUCHARDT, C ;
KOZHUSHKOV, SI ;
BELOV, VN ;
VEREVKIN, SP ;
DEMEIJERE, A .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (48) :11854-11860
[5]  
Benson S., 1976, THERMOCHEMICAL KINET
[6]   FORMATION OF DIOXIRANE FROM CARBONYL OXIDE [J].
CREMER, D ;
SCHMIDT, T ;
GAUSS, J ;
RADHAKRISHNAN, TP .
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION IN ENGLISH, 1988, 27 (03) :427-428
[7]   GAUSSIAN-2 THEORY FOR MOLECULAR-ENERGIES OF 1ST-ROW AND 2ND-ROW COMPOUNDS [J].
CURTISS, LA ;
RAGHAVACHARI, K ;
TRUCKS, GW ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1991, 94 (11) :7221-7230
[8]   SYNTHESIS AND STRUCTURE OF A STABLE SILYLENE [J].
DENK, M ;
LENNON, R ;
HAYASHI, R ;
WEST, R ;
BELYAKOV, AV ;
VERNE, HP ;
HAALAND, A ;
WAGNER, M ;
METZLER, N .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (06) :2691-2692
[9]   THE COPE REARRANGEMENT REVISITED [J].
DUPUIS, M ;
MURRAY, C ;
DAVIDSON, ER .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1991, 113 (26) :9756-9759
[10]   SI3O4- - VIBRATIONALLY RESOLVED PHOTOELECTRON-SPECTRUM AND AB-INITIO CALCULATIONS [J].
FAN, JW ;
NICHOLAS, JB ;
PRICE, JM ;
COLSON, SD ;
WANG, LS .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1995, 117 (19) :5417-5418