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首页> 外文期刊>Cogent Chemistry >Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline
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Conformational analysis, inter-molecular interactions, electronic properties and vibrational spectroscopic studies on cis-4-hydroxy-d-proline

机译：顺式-4-羟基-d-脯氨酸的构象分析，分子间相互作用，电子性质和振动光谱研究

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摘要

The present study deals with a non-native amino acid, cis -4-hydroxy-d -proline (CHDP) using density functional theory at B3LYP/6-31+G(d,p) level. The potential energy surface scan reveals the global minimum structure of CHDP along with two potential conformers. Highest occupied molecular orbital, lowest unoccupied molecular orbital, and molecular electrostatic potential surfaces are used to explain the chemical reactivity of title molecule. The atomic charge analysis has been carried out using Mulliken and natural population schemes. The equilibrium geometry of CHDP dimer has been obtained and inter-molecular interactions are explored using QTAIM and Natural bonding orbital analyses. Vibrational spectroscopic analysis has been performed on CHDP monomer and dimer at the same level of theory. Assignments to all vibrational modes up to 400?cm~(?1) have been offered along with their potential energy distribution to the maximum possible accuracy. The calculated frequencies are scaled by an equation, rather than by a constant factor and then compared with experimental FT-IR frequencies obtained by KBr disc and Nujol mull techniques. A number of electronic and thermodynamic parameters have also been evaluated for CHDP monomer and dimer.
机译：本研究使用密度泛函理论在B3LYP / 6-31 + G（d，p）水平上处理了非天然氨基酸顺式-4-羟基-d-脯氨酸（CHDP）。势能表面扫描揭示了CHDP的整体最小结构以及两个潜在的构象异构体。最高占据的分子轨道，最低未占据的分子轨道和分子静电势表面用于解释标题分子的化学反应性。原子电荷分析已使用Mulliken和自然种群计划进行。获得了CHDP二聚体的平衡几何构型，并使用QTAIM和自然键合轨道分析研究了分子间的相互作用。在相同理论水平上对CHDP单体和二聚体进行了振动光谱分析。已经为所有振动模式分配了最大400？cm〜（？1）的振动能量，并提供了它们的势能分配，以达到最大的精度。计算的频率是通过方程式而不是恒定因子进行缩放的，然后与通过KBr圆盘法和Nujol马尔技术获得的实验FT-IR频率进行比较。 CHDP单体和二聚体的许多电子和热力学参数也已评估。

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