Role of carboxyl group in the coordination of metals in organic structures

M. Hamdy El-Awady; Fathia Gomaa; Hanan Elhaes; Medhat Ibrahim

doi:10.1166/jctn.2017.6831

Role of carboxyl group in the coordination of metals in organic structures

M. Hamdy El-Awady, Fathia Gomaa, Hanan Elhaes, Medhat Ibrahim

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

In the present work COOH was tested in order to assess its role in the coordination between Li, Na, K, Rb, Ca and Zn and organic structure. HF/3-21G∗ ∗ was used to study the histidine-H+ complex as a model molecule. Li, Na, K, Rb, Ca and Zn were coordinated with histidine instead of hydrogen bonding of COOH group. The effect of such coordination is followed in terms bond distances, bond angle and the vibrational characteristics of COOH group. The calculated total dipole moments were increased on going from histidine to Rb coordinated histidine. The same behavior was also noticed for the C O stretching. The bond length L_C-O was increased while the L_C-O was decreased as a result of coordination. The change in the geometry of COOH was also changing the symmetric stretching vibration of COOH into asymmetric stretching vibration.

Original language	English
Pages (from-to)	2341-2344
Number of pages	4
Journal	Journal of Computational and Theoretical Nanoscience
Volume	14
Issue number	5
DOIs	https://doi.org/10.1166/jctn.2017.6831
State	Published - May 2017
Externally published	Yes

Keywords

COOH
HF/3-21G∗∗
Histidine
Organometallic interaction

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title = "Role of carboxyl group in the coordination of metals in organic structures",

abstract = "In the present work COOH was tested in order to assess its role in the coordination between Li, Na, K, Rb, Ca and Zn and organic structure. HF/3-21G∗ ∗ was used to study the histidine-H+ complex as a model molecule. Li, Na, K, Rb, Ca and Zn were coordinated with histidine instead of hydrogen bonding of COOH group. The effect of such coordination is followed in terms bond distances, bond angle and the vibrational characteristics of COOH group. The calculated total dipole moments were increased on going from histidine to Rb coordinated histidine. The same behavior was also noticed for the C O stretching. The bond length LC-O was increased while the LC-O was decreased as a result of coordination. The change in the geometry of COOH was also changing the symmetric stretching vibration of COOH into asymmetric stretching vibration.",

keywords = "COOH, HF/3-21G∗∗, Histidine, Organometallic interaction",

author = "El-Awady, \{M. Hamdy\} and Fathia Gomaa and Hanan Elhaes and Medhat Ibrahim",

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TY - JOUR

T1 - Role of carboxyl group in the coordination of metals in organic structures

AU - El-Awady, M. Hamdy

AU - Gomaa, Fathia

AU - Elhaes, Hanan

AU - Ibrahim, Medhat

PY - 2017/5

Y1 - 2017/5

N2 - In the present work COOH was tested in order to assess its role in the coordination between Li, Na, K, Rb, Ca and Zn and organic structure. HF/3-21G∗ ∗ was used to study the histidine-H+ complex as a model molecule. Li, Na, K, Rb, Ca and Zn were coordinated with histidine instead of hydrogen bonding of COOH group. The effect of such coordination is followed in terms bond distances, bond angle and the vibrational characteristics of COOH group. The calculated total dipole moments were increased on going from histidine to Rb coordinated histidine. The same behavior was also noticed for the C O stretching. The bond length LC-O was increased while the LC-O was decreased as a result of coordination. The change in the geometry of COOH was also changing the symmetric stretching vibration of COOH into asymmetric stretching vibration.

AB - In the present work COOH was tested in order to assess its role in the coordination between Li, Na, K, Rb, Ca and Zn and organic structure. HF/3-21G∗ ∗ was used to study the histidine-H+ complex as a model molecule. Li, Na, K, Rb, Ca and Zn were coordinated with histidine instead of hydrogen bonding of COOH group. The effect of such coordination is followed in terms bond distances, bond angle and the vibrational characteristics of COOH group. The calculated total dipole moments were increased on going from histidine to Rb coordinated histidine. The same behavior was also noticed for the C O stretching. The bond length LC-O was increased while the LC-O was decreased as a result of coordination. The change in the geometry of COOH was also changing the symmetric stretching vibration of COOH into asymmetric stretching vibration.

KW - COOH

KW - HF/3-21G∗∗

KW - Histidine

KW - Organometallic interaction

UR - https://www.scopus.com/pages/publications/85026192912

U2 - 10.1166/jctn.2017.6831

DO - 10.1166/jctn.2017.6831

M3 - Article

AN - SCOPUS:85026192912

SN - 1546-1955

VL - 14

SP - 2341

EP - 2344

JO - Journal of Computational and Theoretical Nanoscience

JF - Journal of Computational and Theoretical Nanoscience

IS - 5

ER -

Role of carboxyl group in the coordination of metals in organic structures

Abstract

Keywords

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