QUANTUM-MECHANICAL PREDICTION OF TAUTOMERIC EQUILIBRIA

被引:181
作者
KWIATKOWSKI, JS
ZIELINSKI, TJ
REIN, R
机构
[1] NIAGARA UNIV, DEPT CHEM, NIAGARA UNIV, NY 14109 USA
[2] NEW YORK STATE DEPT HLTH, ROSWELL PK MEM INST, THEORET BIOL UNIT, BUFFALO, NY 14263 USA
关键词
D O I
10.1016/S0065-3276(08)60048-9
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:85 / 130
页数:46
相关论文
共 136 条
[1]  
ABDULNUR S, 1976, QUANTUM SCI METHODS, P567
[2]   HOW RELIABLE ARE CALCULATIONS ON PROTON TUNNELING [J].
AGRESTI, A ;
BACCI, M ;
RANFAGNI, A .
CHEMICAL PHYSICS LETTERS, 1981, 79 (01) :100-104
[3]  
Albert A, 1968, HETEROCYCLIC CHEM
[4]  
[Anonymous], MOL INTERACTIONS
[5]  
[Anonymous], [No title captured]
[6]   GAS-PHASE BASICITIES OF AMIDES AND IMIDATES - ESTIMATION OF PROTOMERIC EQUILIBRIUM-CONSTANTS BY THE BASICITY METHOD IN THE GAS-PHASE [J].
AUE, DH ;
BETOWSKI, LD ;
DAVIDSON, WR ;
BOWERS, MT ;
BEAK, P ;
LEE, J .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1979, 101 (06) :1361-1368
[7]   NON-EMPIRICAL PSEUDOPOTENTIALS FOR MOLECULAR CALCULATIONS .1. PSIBMOL ALGORITHM AND TEST CALCULATIONS [J].
BARTHELAT, JC ;
DURAND, P ;
SERAFINI, A .
MOLECULAR PHYSICS, 1977, 33 (01) :159-180
[8]   THEORETICAL INVESTIGATION OF THE TAUTOMERISM OF NUCLEIC-ACID BASES OF BIOLOGICAL IMPORTANCE IN THE GAS-PHASE AND IN SOLUTION [J].
BARTZSCH, C ;
WEISS, C ;
HOFMANN, HJ .
JOURNAL FUR PRAKTISCHE CHEMIE, 1984, 326 (03) :407-414
[10]   ENERGIES AND ALKYLATIONS OF TAUTOMERIC HETEROCYCLIC-COMPOUNDS - OLD PROBLEMS NEW ANSWERS [J].
BEAK, P .
ACCOUNTS OF CHEMICAL RESEARCH, 1977, 10 (05) :186-192