EXPERIMENTAL-MEASUREMENT AND AB-INITIO CALCULATION OF RAMAN OPTICAL-ACTIVITY OF L-ALANINE AND ITS DEUTERATED ISOTOPOMERS

被引：61

作者：

YU, GS ^{[1
]}

FREEDMAN, TB ^{[1
]}

NAFIE, LA ^{[1
]}

DENG, ZY ^{[1
]}

POLAVARAPU, PL ^{[1
]}

机构：

[1] VANDERBILT UNIV,DEPT CHEM,NASHVILLE,TN 37235

来源：

JOURNAL OF PHYSICAL CHEMISTRY | 1995年 / 99卷 / 02期

关键词：

D O I：

10.1021/j100002a055

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：

Backward scattering in-phase dual circular polarization (DCPI) Raman optical activity (ROA) spectra of L-alanine, L-alanine-2d(1), L-alanine-3,3,3-d(3) in H2O and D2O solution in the 800-1700 cm(-1) frequency region are presented. Ab initio calculations of normal modes and Raman and ROA intensities have been carried out with a 6-31G* basis set and inclusion of a solvent reaction field for stabilization of the zwitterionic forms. Excellent agreement is found between experiment and calculation for both Raman and ROA spectra. However, some discrepancies are noticed between the experimental and theoretical ROA intensities for alanine-2d(1).

引用

页码：835 / 843

页数：9

共 56 条

[1] RAYLEIGH AND RAMAN OPTICAL-ACTIVITY - AN ANALYSIS OF THE DEPENDENCE ON SCATTERING ANGLE [J].

ANDREWS, DL .

JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (07) :4141-4144

[2] VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF ALANINE AS A FUNCTION OF PH [J].

BARRON, LD ;

GARGARO, AR ;

HECHT, L ;

POLAVARAPU, PL .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (02) :261-263

[3] EXPERIMENTAL AND ABINITIO THEORETICAL VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF ALANINE [J].

BARRON, LD ;

GARGARO, AR ;

HECHT, L ;

POLAVARAPU, PL .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1991, 47 (08) :1001-1016

[4] RAYLEIGH AND RAMAN SCATTERING FROM OPTICALLY ACTIVE MOLECULES [J].

BARRON, LD ;

BUCKINGHAM, AD .

MOLECULAR PHYSICS, 1971, 20 (06) :1111-+

[5] VIBRATIONAL RAMAN OPTICAL-ACTIVITY IN FORWARD SCATTERING - TRANS-PINANE AND BETA-PINENE [J].

BARRON, LD ;

HECHT, L ;

GARGARO, AR ;

HUG, W .

JOURNAL OF RAMAN SPECTROSCOPY, 1990, 21 (06) :375-379

[6] STOKES-ANTISTOKES ASYMMETRY IN NATURAL RAMAN OPTICAL-ACTIVITY [J].

BARRON, LD ;

ESCRIBANO, JR .

CHEMICAL PHYSICS, 1985, 98 (03) :437-446

[7] EXPERIMENTAL AND ABINITIO THEORETICAL VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF TARTARIC ACID [J].

BARRON, LD ;

GARGARO, AR ;

HECHT, L ;

POLAVARAPU, PL ;

SUGETA, H .

SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 1992, 48 (08) :1051-1066

[8] DIFFERENTIAL RAMAN-SCATTERING OF RIGHT AND LEFT CIRCULARLY POLARIZED-LIGHT BY ASYMMETRIC MOLECULES [J].

BARRON, LD ;

BOGAARD, MP ;

BUCKINGHAM, AD .

NATURE, 1973, 241 (5385) :113-114

[9] VIBRATIONAL RAMAN OPTICAL-ACTIVITY OF CYCLODEXTRINS [J].

BARRON, LD ;

GARGARO, AR ;

WEN, ZQ ;

MACNICOL, DD ;

BUTTERS, C .

TETRAHEDRON-ASYMMETRY, 1990, 1 (08) :513-516

[10] ANTI-STOKES RAMAN OPTICAL-ACTIVITY [J].

BARRON, LD .

MOLECULAR PHYSICS, 1976, 31 (06) :1929-1931

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