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The Raman optical activity (ROA) of (2R, 3R)-2, 3-butanediol is investigated through the intensities of Raman spectrum and ROA spectrum, bond polarizability and differential bond polarizability. In view of the two possible optimized structures, i.e., C1 and C2 group, we obtain the conclusion that ample information concerning the physical pictures of this chiral system does not depend on the two variant structures.Based on the analysis of bond polarizabilities, the charge moves from the periphery to the skeleton structure in the Raman relaxation process. The analysis of differential bond polarizabilities shows that the signs of differential bond polarizabilities on the both sides of the plane associated with the asymmetric C and H atoms are opposite. This means that the chiral asymmetry of this molecule is rather complete.Also, it is observed that bond polarizabilities for the symmetric modes are larger than for the antisymmetric modes, while for the differential bond polarizabilities, the situation is just reverse.
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Keywords:
- Raman optical activity /
- bond polarizability /
- differential bond polarizability /
- (2R,3R)-(-)-2,3-butanediol
[1] Barron L D, Buckingham A D 1971 Mol. Phys. 20 1111
[2] Barren L D, Bogaard M P, Buckingham A D 1973 J. Am. Chem. Soc. 95 603
[3] Wu G Z 2007 Raman Spectroscopy: A Intensity Approach (Beijing: Science Press) p70-84 (in Chinese) [吴国祯 2007 拉曼谱学-峰强中的信息(北京:科学出版社) 第70–84页]
[4] Fang Y, Wu G Z, Wang P 2012 Chemical Physics 393 140
[5] Fang Y, Wu G Z, Wang P 2012 Spectrochimica Acta Part A 88 216
[6] Becke A D, 1993 J. Chem. Phys. 98 5648
[7] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[8] Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300
[9] Chantry G W 1971 Polarizability Theory for the Raman Effect (New York: Marcel Dekker)
[10] Barron L D 1982 Molecular Light Scattering and Optical Activity (Cambridge: Cambridge University Press)
[11] Wilson Jr E B, Decius J C, Cross P C 1955 Molecular Vibrations (New York: McGraw Hill)
[12] Bo L J, Chen Y R, Wang P J, Fang Y 2011 Acta Phys. Sin. 60 123301 (in Chinese) [薄丽娟, 陈艳荣, 王培杰, 方炎 2011 60 123301]
[13] Fang C, Wu G Z 2009 Acta Phys. Sin. 58 2345 (in Chinese) [房超, 吴国祯 2009 58 2345]
[14] Shen H, Wu G, Wang P 2012 Chin. Phys. B Accepted
[15] Fang Y, Wu G, Wang P 2012 Spectrochimica Acta A 88 216
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[1] Barron L D, Buckingham A D 1971 Mol. Phys. 20 1111
[2] Barren L D, Bogaard M P, Buckingham A D 1973 J. Am. Chem. Soc. 95 603
[3] Wu G Z 2007 Raman Spectroscopy: A Intensity Approach (Beijing: Science Press) p70-84 (in Chinese) [吴国祯 2007 拉曼谱学-峰强中的信息(北京:科学出版社) 第70–84页]
[4] Fang Y, Wu G Z, Wang P 2012 Chemical Physics 393 140
[5] Fang Y, Wu G Z, Wang P 2012 Spectrochimica Acta Part A 88 216
[6] Becke A D, 1993 J. Chem. Phys. 98 5648
[7] Lee C, Yang W, Parr R G 1988 Phys. Rev. B 37 785
[8] Tian B, Wu G, Liu G 1987 J. Chem. Phys. 87 7300
[9] Chantry G W 1971 Polarizability Theory for the Raman Effect (New York: Marcel Dekker)
[10] Barron L D 1982 Molecular Light Scattering and Optical Activity (Cambridge: Cambridge University Press)
[11] Wilson Jr E B, Decius J C, Cross P C 1955 Molecular Vibrations (New York: McGraw Hill)
[12] Bo L J, Chen Y R, Wang P J, Fang Y 2011 Acta Phys. Sin. 60 123301 (in Chinese) [薄丽娟, 陈艳荣, 王培杰, 方炎 2011 60 123301]
[13] Fang C, Wu G Z 2009 Acta Phys. Sin. 58 2345 (in Chinese) [房超, 吴国祯 2009 58 2345]
[14] Shen H, Wu G, Wang P 2012 Chin. Phys. B Accepted
[15] Fang Y, Wu G, Wang P 2012 Spectrochimica Acta A 88 216
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