ABINITIO SCF-MO STUDY ON THE FORCE-FIELD OF AMIDES

被引：39

作者：

SUGAWARA, Y

HIRAKAWA, AY

TSUBOI, M

KATO, S

MOROKUMA, K

机构：

[1] UNIV TOKYO,FAC PHARMACEUT SCI,BUNKYO KU,TOKYO 113,JAPAN

[2] INST MOLEC SCI,OKAZAKI,AICHI 444,JAPAN

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1986年 / 115卷 / 01期

关键词：

D O I：

10.1016/0022-2852(86)90272-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

引用

页码：21 / 33

页数：13

共 26 条

[21] FORCE-CONSTANTS OF TRANS AND CIS N-METHYLFORMAMIDE FROM ABINITIO SCF-MO CALCULATIONS [J].

SUGAWARA, Y ;

HIRAKAWA, AY ;

TSUBOI, M ;

KATO, S ;

MOROKUMA, K .

CHEMICAL PHYSICS, 1981, 62 (03) :339-351

[22] INPLANE FORCE-CONSTANTS OF THE PEPTIDE GROUP - LEAST-SQUARES ADJUSTMENT STARTING FROM ABINITIO VALUES OF N-METHYLACETAMIDE [J].

SUGAWARA, Y ;

HIRAKAWA, AY ;

TSUBOI, M .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1984, 108 (02) :206-214

[23] OUT-OF-PLANE VIBRATIONS OF ACETAMIDE AND PARTIALLY N-DEUTERATED ACETAMIDE [J].

UNO, T ;

MACHIDA, K ;

SAITO, Y .

SPECTROCHIMICA ACTA PART A-MOLECULAR SPECTROSCOPY, 1971, A 27 (06) :833-&

[24] INFRARED SPECTRA OF PARTIALLY DEUTERATED ACETAMIDE [J].

UNO, T ;

MACHIDA, K ;

SAITO, Y .

BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1969, 42 (04) :897-+

[25] CONSISTENT FORCE FIELD FOR CALCULATION OF VIBRATIONAL SPECTRA AND CONFORMATIONS OF SOME AMIDES AND LACTAM RINGS [J].

WARSHEL, A ;

LEVITT, M ;

LIFSON, S .

JOURNAL OF MOLECULAR SPECTROSCOPY, 1970, 33 (01) :84-&

[26]

Wilson E.B., 1955, MOL VIBRATIONS

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