Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

Iriarte A. G.; Pelaez W. J.; Fueloep F.; Argueello G. A.

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Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

机译：固体顺式和反式-2-硫代己酮碳腺唑啉-4（1H）的振动光谱和朝向其热反应性解释的理论计算

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FT-Raman and FT-IR spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one are reported from 4000 to 200 cm(-1). The molecular geometry, Wiberg Index, NBO analysis and vibrational wavenumbers in the ground state have been calculated using a density functional method (B3LYP) with 6-31+G** and 6-311+G** basis set. Both compounds are stable as dimers in the solid phase, possessing C2 symmetry. The scaled theoretical wavenumbers showed very good agreement with the experimental values. This work contributes to the knowledge of important data which are rather scarce for quinazolinones.

机译：Solid CIS-和Trans-2-Thioxohexahydroquinazolin-4（1H）-One的Ft-拉曼和FT-IR光谱从4000〜200cm（-1）报告。使用具有6-31 + G **和6-311 + G **的密度泛函法（B3LYP）计算地面的分子几何形状，Wiberg指数，NBO分析和振动波;基础集。两种化合物都稳定为固相中的二聚体，具有C2对称性。缩放的理论波数与实验值表示非常好。这项工作有助于了解喹唑啉酮稀缺的重要数据。

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《RSC Advances》 |2015年第54期|共8页
作者
Iriarte A. G.; Pelaez W. J.; Fueloep F.; Argueello G. A.;
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Univ Nacl Cordoba Fac Ciencias Quim INFIQC Dept Fis Quim RA-5000 Cordoba Argentina;

Univ Nacl Cordoba Fac Ciencias Quim INFIQC Dept Fis Quim RA-5000 Cordoba Argentina;

Univ Szeged Inst Pharmaceut Chem H-6720 Szeged Hungary;

Univ Nacl Cordoba Fac Ciencias Quim INFIQC Dept Fis Quim RA-5000 Cordoba Argentina;

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1. Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity [J] . Iriarte A. G., Pelaez W. J., Fueloep F., RSC Advances . 2015,第54期

机译：固体顺式和反式-2-硫代己酮碳腺唑啉-4（1H）的振动光谱和朝向其热反应性解释的理论计算
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Vibrational spectra of solid cis- and trans-2-thioxohexahydroquinazolin-4(1H)-one and theoretical calculations towards the interpretation of its thermal reactivity

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