THE THIOKETONE - ENETHIOL TAUTOMERISM OF ALIPHATIC THIOCARBONYLS - AN ABINITIO STUDY

被引：10
作者：
BRUNO, AE
STEER, RP
MEZEY, PG
机构：
来源：
JOURNAL OF COMPUTATIONAL CHEMISTRY | 1983年 / 4卷 / 01期
关键词：
D O I：
10.1002/jcc.540040114
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
引用
收藏
页码：104 / 109
页数：6
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共 29 条
[1]   VINYL ALCOHOL - STABLE MOLECULE [J].
BOUMA, WJ ;
POPPINGER, D ;
RADOM, L .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (19) :6443-6444
[2]  
BRUNO A, 1981, THESIS U SASKATCHEWA
[3]   A FORMULATION OF REACTION COORDINATE [J].
FUKUI, K .
JOURNAL OF PHYSICAL CHEMISTRY, 1970, 74 (23) :4161-&
[4]   SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .I. USE OF GAUSSIAN EXPANSIONS OF SLATER-TYPE ATOMIC ORBITALS [J].
HEHRE, WJ ;
STEWART, RF ;
POPLE, JA .
JOURNAL OF CHEMICAL PHYSICS, 1969, 51 (06) :2657-+
[5]  
HEHRE WJ, QCPE236 IND U PROGR
[6]  
JORGENSEN FS, 1981, J AM CHEM SOC, V103, P1350
[7]   ABINITIO SCF-MO CALCULATIONS OF THE POTENTIAL SURFACES OF THIOCARBONYLS .2. H2CS, HFCS, CLFCS, AND CL2CS [J].
KAPUR, A ;
STEER, RP ;
MEZEY, PG .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (02) :745-748
[8]   ABINITIO SCF-MO CALCULATIONS OF POTENTIAL SURFACES OF THIOCARBONYLS .1. X1A1 AND A3A2 ELECTRONIC AND A3A2(B1) VIBRATIONAL-STATES OF F2CS [J].
KAPUR, A ;
STEER, RP ;
MEZEY, PG .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (03) :968-975
[9]   ABINITIO SCF-MO CALCULATIONS OF THE POTENTIAL SURFACES OF THIOCARBONYLS .3. GROUND-STATE AND FIRST EXCITED TRIPLET-STATE OF THIOUREA, (NH2)2CS [J].
KAPUR, A ;
STEER, RP ;
MEZEY, PG .
JOURNAL OF CHEMICAL PHYSICS, 1979, 71 (02) :588-592
[10]  
KARI RE, DEC VERSION MONSTERG
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