NEW MOLECULAR MECHANICS (MM2) PARAMETERS FOR KETONES AND ALDEHYDES

被引：46
|
作者：
BOWEN, JP [1 ]
PATHIASERIL, A [1 ]
PROFETA, S [1 ]
ALLINGER, NL [1 ]
机构：
[1] UNIV GEORGIA,SCH CHEM SCI,DEPT CHEM,ATHENS,GA 30602
来源：
JOURNAL OF ORGANIC CHEMISTRY | 1987年 / 52卷 / 23期
关键词：
D O I：
10.1021/jo00232a019
中图分类号：
O62 [有机化学];
学科分类号：
070303 ; 081704 ;
摘要：
引用
收藏
页码：5162 / 5166
页数：5
相关论文
共 50 条
  • [41] AB-INITIO AND MOLECULAR MECHANICS (MM2 AND MM3) CALCULATIONS OF NONCONJUGATED POSITIVELY CHARGED NITROGEN-CONTAINING COMPOUNDS
    MCGAUGHEY, GB
    STEWART, EL
    BOWEN, JP
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1995, 16 (10) : 1250 - 1260
  • [42] CONFORMATIONAL-ANALYSIS ON 6-EUDESMANOLIDES BY MOLECULAR MECHANICS (MM2) AND THEORETICAL 3JHH CALCULATION
    MOLINA, JM
    SANCHEZ, AP
    THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1993, 99 (01): : 121 - 128
  • [43] MAGNETIC-PROPERTIES OF MM2(CO,FE)17, MM2(CO,CR)17, MM2(CO,ZR)17
    APOSTOLOV, A
    MIKHOV, M
    SCHELUDCKO, N
    STANEV, N
    TCHOLAKOV, P
    OGOYSKA, T
    FURNADJIEV, P
    ACTA PHYSICA POLONICA A, 1985, 68 (03) : 473 - 477
  • [44] CHLOROSILANES - DEVELOPMENT AND APPLICATION OF MM2 FORCE-FIELD PARAMETERS
    CHO, SG
    UNWALLA, RJ
    CARTLEDGE, FK
    PROFETA, S
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1989, 10 (06) : 832 - 849
  • [45] A SYSTEMATIC METHOD FOR ESTIMATING MM2 FORCE-FIELD PARAMETERS
    LIU, SY
    PURVIS, GD
    ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1992, 204 : 33 - COMP
  • [46] Molecular mechanics (MM4) calculations on carbonyl compounds part I: Aldehydes
    Langley, CH
    Lii, JH
    Allinger, NL
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 2001, 22 (13) : 1396 - 1425
  • [47] THE MOLECULAR-STRUCTURE AND CONFORMATIONAL STABILITY OF CYCLOBUTYLMETHYL KETONE BY MM2
    LEE, MS
    JUNG, YM
    BULLETIN OF THE KOREAN CHEMICAL SOCIETY, 1989, 10 (03) : 247 - 250
  • [48] MOLECULAR MECHANICS (MM2) AND CONFORMATIONAL-ANALYSIS OF COMPOUNDS WITH NCO UNITS - PARAMETRIZATION OF THE FORCE-FIELD AND ANOMERIC EFFECT
    FERNANDEZ, B
    RIOS, MA
    CARBALLEIRA, L
    JOURNAL OF COMPUTATIONAL CHEMISTRY, 1991, 12 (01) : 78 - 90
  • [49] MM2 MOLECULAR MECHANICS STUDIES OF PERIPLANONE-B AND NITROXIDES - EMPIRICAL-METHODS TO EVALUATE THE STRETCHING (K(S)) AND BENDING (K(B)) FORCE-CONSTANTS OF THE MM2 FORCE-FIELD
    SAKAKIBARA, K
    KAWAMURA, H
    NAGATA, T
    REN, JZ
    HIROTA, M
    SHIMAZAKI, K
    CHUMAN, T
    BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1994, 67 (10) : 2768 - 2778
  • [50] MM2 FORCE-FIELD PARAMETERS FOR COMPOUNDS CONTAINING THE DIAZOKETONE FUNCTION
    GOODMAN, JM
    JAMES, JJ
    WHITING, A
    JOURNAL OF THE CHEMICAL SOCIETY-PERKIN TRANSACTIONS 2, 1994, (01): : 109 - 116
12345