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The geometry structure optimization and frequency calculation of the title compound molecule have been studied using density functional theory B3LYP method, and infrared spectrum, Raman spectrum and thermodynamic properties at different temperatures have been obtained. The electronic absorption spectrum in gas and different solvent have been calculated and simulated. The results showed that the formation of intra-molecular hydrogen bond was helpful to stability of the title compound molecule, which was in good agreement with experimental crystal structure. The peak of maximal absorption located at 236 nm in gas, belonging to near UV, and solvent effect made the maximal absorption wavelength blue-shifted about 20 nm, and independent of solvent polarity.
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Keywords:
- midazole /
- thione /
- spectra and thermodynamic properties /
- density functional theory
[1] Evans T M, Gardiner J M, Mahmood N, Smis M 1997 Bioorg. Med. Chem. Lett. 7 409
[2] Craigo W A, Lesueur B W, Skibo E B 1999 J. Med. Chem. 42 3324
[3] Chem. 29 758 (in Chinese) [魏太保、 陈 靖、 徐 蓉、 张有明 2009 有机化学 29 758]
[4] Gudmundsson K S, Tidwell J, Lippa N, Koszalka G W, Van D N, Ptak R G, Drach J C, Townsend L B 2000 J. Med. Chem. 43 2464
[5] Wang L Y, Gao Y, Yang B Q, Shi Z 2005 Chem. J. Chin. Univ. 26 2241 (in Chinese) [王陆瑶、 高 勇、 杨秉勤、 史 真 2005 高等学校化学学报 26 2241]
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[7] Wang Z M, Yuan M, He Z, Liao C S, Yan C H 2000 Acta Chim. Sinica 58 1615 (in Chinese) [王哲明、 袁 敏、 何 筝、 廖春生、 严纯华 2000 化学学报 58 1615]
[8] Wei T B, Liu H, Li M L, Zhang Y M 2005 Synth. Commun. 35 1759
[9] Wei T B, Chen J, Xu R, Zhang Y M 2009 Chin. J. Org.
[10] Gahungu G, Zhang J 2005 Chem. Phys. Lett. 410 302
[11] Lei X L, Zhu H J, Wang X M, Luo Y H 2008 Chin. Phys. B 17 3687
[12] Zhang C R, Chen Y H, Wang D B, Wu Y Z, Chen H S 2008 Chin. Phys. B 17 2938
[13] Fang F, Jiang G, Wang H Y 2006 Acta Phys. Sin. 55 224 ( in Chinese) [方 芳、 蒋 刚、 王红艳 2006 55 224]
[14] Kong F J, Du J G, Jiang G 2008 Acta Phys. Sin. 57 149 (in Chinese) [孔凡杰、 杜际广、 蒋 刚 2008 57 149]
[15] Cai J, Zeng W, Li Q, Luo K J, Zhao K Q 2009 Acta Phys. Sin. 58 5259 ( in Chinese) [蔡 静、 曾 微、 李 权、 骆开均、 赵可清 2009 58 5259]
[16] Xu B Y, Chen J R, Cai J, Li Q, Zhao K Q 2009 Acta Phys. Sin. 58 1531 (in Chinese) [徐布一、 陈俊蓉、 蔡 静、 李 权、 赵可清 2009 58 1531]
[17] Li Q, Zhao K Q 2009 Chin. J. Chem. 27 1663
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[1] Evans T M, Gardiner J M, Mahmood N, Smis M 1997 Bioorg. Med. Chem. Lett. 7 409
[2] Craigo W A, Lesueur B W, Skibo E B 1999 J. Med. Chem. 42 3324
[3] Chem. 29 758 (in Chinese) [魏太保、 陈 靖、 徐 蓉、 张有明 2009 有机化学 29 758]
[4] Gudmundsson K S, Tidwell J, Lippa N, Koszalka G W, Van D N, Ptak R G, Drach J C, Townsend L B 2000 J. Med. Chem. 43 2464
[5] Wang L Y, Gao Y, Yang B Q, Shi Z 2005 Chem. J. Chin. Univ. 26 2241 (in Chinese) [王陆瑶、 高 勇、 杨秉勤、 史 真 2005 高等学校化学学报 26 2241]
[6] Jones D J, Squires S, Wooldrige R H 1965 J. Med. Chem. 8 676
[7] Wang Z M, Yuan M, He Z, Liao C S, Yan C H 2000 Acta Chim. Sinica 58 1615 (in Chinese) [王哲明、 袁 敏、 何 筝、 廖春生、 严纯华 2000 化学学报 58 1615]
[8] Wei T B, Liu H, Li M L, Zhang Y M 2005 Synth. Commun. 35 1759
[9] Wei T B, Chen J, Xu R, Zhang Y M 2009 Chin. J. Org.
[10] Gahungu G, Zhang J 2005 Chem. Phys. Lett. 410 302
[11] Lei X L, Zhu H J, Wang X M, Luo Y H 2008 Chin. Phys. B 17 3687
[12] Zhang C R, Chen Y H, Wang D B, Wu Y Z, Chen H S 2008 Chin. Phys. B 17 2938
[13] Fang F, Jiang G, Wang H Y 2006 Acta Phys. Sin. 55 224 ( in Chinese) [方 芳、 蒋 刚、 王红艳 2006 55 224]
[14] Kong F J, Du J G, Jiang G 2008 Acta Phys. Sin. 57 149 (in Chinese) [孔凡杰、 杜际广、 蒋 刚 2008 57 149]
[15] Cai J, Zeng W, Li Q, Luo K J, Zhao K Q 2009 Acta Phys. Sin. 58 5259 ( in Chinese) [蔡 静、 曾 微、 李 权、 骆开均、 赵可清 2009 58 5259]
[16] Xu B Y, Chen J R, Cai J, Li Q, Zhao K Q 2009 Acta Phys. Sin. 58 1531 (in Chinese) [徐布一、 陈俊蓉、 蔡 静、 李 权、 赵可清 2009 58 1531]
[17] Li Q, Zhao K Q 2009 Chin. J. Chem. 27 1663
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