QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates

QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Or...

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Main Author: Hamideh Shahzad
Format: Article
Language:English
Published: Iranian Chemical Science and Technologies Association 2017-04-01
Series:International Journal of New Chemistry
Subjects:
nbo
glycine
alanine
natural charge
Online Access:http://www.ijnc.ir/article_35320_e178cc9940fd21414dc164212c191ba4.pdf
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spelling doaj-d0ee8fdb0b584ae5b52ed942726bb43d2020-11-25T02:53:59ZengIranian Chemical Science and Technologies AssociationInternational Journal of New Chemistry2645-72372383-188X2017-04-0142283810.22034/ijnc.2017.3532035320QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with IntermediatesHamideh Shahzad0Department of Chemistry, Yadegar-e-Imam Khomeini (RAH) Shahre-rey Branch, Islamic Azad University, Tehran, IranIn this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, Valance and Reedberg to the natural charge of atoms and its relation with complex stability have been considered.http://www.ijnc.ir/article_35320_e178cc9940fd21414dc164212c191ba4.pdfnboglycinealaninenatural charge
collection DOAJ
language English
format Article
sources DOAJ
author Hamideh Shahzad
spellingShingle Hamideh Shahzad
QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
International Journal of New Chemistry
nbo
glycine
alanine
natural charge
author_facet Hamideh Shahzad
author_sort Hamideh Shahzad
title QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
title_short QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
title_full QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
title_fullStr QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
title_full_unstemmed QSAR Relationships The Changes in the Ratio of Electrons to the Natural Charge of Atoms in the Complexes of Glycine and Alanine Amino Acids with Intermediates
title_sort qsar relationships the changes in the ratio of electrons to the natural charge of atoms in the complexes of glycine and alanine amino acids with intermediates
publisher Iranian Chemical Science and Technologies Association
series International Journal of New Chemistry
issn 2645-7237
2383-188X
publishDate 2017-04-01
description In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, Valance and Reedberg to the natural charge of atoms and its relation with complex stability have been considered.
topic nbo
glycine
alanine
natural charge
url http://www.ijnc.ir/article_35320_e178cc9940fd21414dc164212c191ba4.pdf
work_keys_str_mv AT hamidehshahzad qsarrelationshipsthechangesintheratioofelectronstothenaturalchargeofatomsinthecomplexesofglycineandalanineaminoacidswithintermediates
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