肌酐的自然键轨道分析:DFT方法的研究

ADVANCES IN BASIC SCIENCE (ICABS 2019) Pub Date : 2019-08-29 DOI:10.1063/1.5122636

Maheswata Moharana, S. Sahu, S. K. Pattanayak

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引用次数: 1

摘要

采用密度泛函理论方法，在对两种肌酐构象进行NBO分析的基础上，研究了它们之间的相互作用。C1-C3的供体和C2-N8的受体之间的能量为1.69 kcal/mol, C1-C3的供体和N6 - C11的受体之间的能量为3.96 kcal/mol。然而，我们发现C1 - N6和C2 - N9的能量差为3.90 kcal/mol, C2 - N6和N7 - H8的能量差为2.42 kcal/mol, C3 - N7和C2 - N9的能量差为3.61 kcal/mol。C1-C3、C1-H4、C1-H5和C1-N6的氨基酸异构体占有率分别为1.98294、1.97219、1.97491和1.98091。对于亚胺异构体，C1 - C3、C1 - H4、C1 - N6、C3- O11的占有率分别为1.97607、1.97033、1.98459和1.99574。这些相互作用能负责稳定，一些非键相互作用也增强了稳定性。采用密度泛函理论方法，在对两种肌酐构象进行NBO分析的基础上，研究了它们之间的相互作用。C1-C3的供体和C2-N8的受体之间的能量为1.69 kcal/mol, C1-C3的供体和N6 - C11的受体之间的能量为3.96 kcal/mol。然而，我们发现C1 - N6和C2 - N9的能量差为3.90 kcal/mol, C2 - N6和N7 - H8的能量差为2.42 kcal/mol, C3 - N7和C2 - N9的能量差为3.61 kcal/mol。C1-C3、C1-H4、C1-H5和C1-N6的氨基酸异构体占有率分别为1.98294、1.97219、1.97491和1.98091。对于亚胺异构体，C1 - C3、C1 - H4、C1 - N6、C3- O11的占有率分别为1.97607、1.97033、1.98459和1.99574。这些相互作用能负责稳定，一些非键相互作用也增强了稳定性。

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Natural bond orbital analysis of creatinine: A DFT approach study

We have studied different interactions on the basis of the NBO analysis of both conformer of creatinine by using density function theory method. The energy between donor of C1-C3 and acceptor of C2-N8 is 1.69 kcal/mol, donor of C1 - C3 and acceptor of N6 - C11 is 3.96 kcal/mol for amino isomer. However we found the energy difference between C1 - N 6 and C 2 - N9 is 3.90 kcal/mol, C2 - N6 and N7 - H8 is 2.42 kcal/mol and C3 - N7 and C2 - N9 is 3.61 kcal/mol. The occupancy for C1-C3, C1-H4,C1-H5 and C1-N6 are 1.98294,1.97219,1.97491 and1.98091 respectively for amino isomer. For imino isomer we found the occupancy for C1 - C3, C1 - H4, C1 - N6, C3- O11 are 1.97607, 1.97033,1.98459 and 1.99574 respectively. These interaction energies are responsible for stabilization and also some nonbonding interactions enhance the stability.We have studied different interactions on the basis of the NBO analysis of both conformer of creatinine by using density function theory method. The energy between donor of C1-C3 and acceptor of C2-N8 is 1.69 kcal/mol, donor of C1 - C3 and acceptor of N6 - C11 is 3.96 kcal/mol for amino isomer. However we found the energy difference between C1 - N 6 and C 2 - N9 is 3.90 kcal/mol, C2 - N6 and N7 - H8 is 2.42 kcal/mol and C3 - N7 and C2 - N9 is 3.61 kcal/mol. The occupancy for C1-C3, C1-H4,C1-H5 and C1-N6 are 1.98294,1.97219,1.97491 and1.98091 respectively for amino isomer. For imino isomer we found the occupancy for C1 - C3, C1 - H4, C1 - N6, C3- O11 are 1.97607, 1.97033,1.98459 and 1.99574 respectively. These interaction energies are responsible for stabilization and also some nonbonding interactions enhance the stability.

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ADVANCES IN BASIC SCIENCE (ICABS 2019)

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