Tautomeric purine forms of 2-amino-6-chloropurine (N_9H_10 and N_7H_10): Structures, vibrational assignments, NBO analysis, hyperpolarizability, HOMO-LUMO study using B3 based density functional calculations

Balachandran V.; Parimala K.

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Tautomeric purine forms of 2-amino-6-chloropurine (N_9H_10 and N_7H_10): Structures, vibrational assignments, NBO analysis, hyperpolarizability, HOMO-LUMO study using B3 based density functional calculations

机译：2-氨基-6-氯嘌呤的互变异构嘌呤形式（N_9H_10和N_7H_10）：结构，振动分配，NBO分析，超极化性，使用基于B3的密度泛函计算的HOMO-LUMO研究

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Two purine tautomers of 2-amino-6-chloropurine (ACP), in labeled as N_9H_10 and N_7H_10, were investigated by vibrational spectroscopy and quantum chemical method. The FT-IR and FT-Raman spectra of ACP have been recorded in the regions 4000-400 cm~-1 and 3500-100 cm~-1, respectively. The measured spectra were interpreted by aid of a normal coordinate analysis following DFT full geometry optimization and vibrational frequency calculations at B3LYP/6-311++G(d,p) level. First-order hyperpolarizability, HOMO and LUMO energies were calculated at same level of theory. The calculated molecular geometry has been compared with the X-ray data. The observed and calculated frequencies were found in good agreement. The obtained NBO data and second-order perturbation energy values to elucidate the Lewis and non-Lewis types of bonding structures in the purine tautomer N_9H_10, have indicated the presence of an intramolecular hyperconjucative interaction between lone pair N and N-C bond orbital.

机译：通过振动光谱和量子化学方法研究了两种2-氨基-6-氯嘌呤（ACP）的嘌呤互变异构体，分别标记为N_9H_10和N_7H_10。 ACP的FT-IR和FT-Raman光谱分别记录在4000-400 cm〜-1和3500-100 cm〜-1区域。在DFT完整几何优化和B3LYP / 6-311 ++ G（d，p）级的振动频率计算之后，借助法向坐标分析来解释测得的光谱。一阶超极化率，HOMO和LUMO能量是在相同理论水平上计算的。计算出的分子几何形状已与X射线数据进行了比较。发现观察到的和计算出的频率非常吻合。获得的NBO数据和二阶微扰能量值以阐明嘌呤互变异构体N_9H_10中的Lewis和非Lewis型键结构，表明孤对N和N-C键轨道之间存在分子内超共轭相互作用。

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《Spectrochimica acta, Part A. Molecular and biomolecular spectroscopy》 |2012年第null期|共12页
作者
Balachandran V.; Parimala K.;
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正文语种 eng
中图分类光化学分析法（光谱分析法）;
关键词
2-Amino-6-chloropurine; DFT; HOMO; LUMO; NBO;

机译：2-氨基-৬-色嘌呤;ft;均质;织机;旋钮;

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Tautomeric purine forms of 2-amino-6-chloropurine (N_9H_10 and N_7H_10): Structures, vibrational assignments, NBO analysis, hyperpolarizability, HOMO-LUMO study using B3 based density functional calculations

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