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Volume & Issue no: Volume 4, Issue 1, January - February 2015

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Title:
Vibrational properties of Diamantane and Amlodipine using density functional theory
Author Name:
Bahjat B. Kadhim, Mudar Ahmed Abdulsattar and Huda M. Jawad
Abstract:
Abstract Vibrational properties of Gallium phosphide (GaP) diamantine,Amlodipine and(GaP) diamantine bonded with Amlodipine are investigated using density functional theory at the PBE/6-31(d) level.Physical properties of Amlodipine which is an anti-hypertensive approximately one nanometer molecule is simulated theoretically and compared with experimentally results.Density functional theory is used in this simulation to analysis of vibrational modes in terms of reduced masses, force constants and IR intensity. Vibrational frequencies of GaP diamantane are compared with bulk experiment and GaP diamantane binded with Amlodipine.The result GaP longitudinal optical (LO) vibration frequency at 376.9 cm-1, Amlodipine longitudinal optical (LO) vibration frequency at 194 cm-1and bonded diamantine with amlodipine longitudinal optical (LO) vibration frequency at 65.61cm- 1.Although the associated IR peak of GaP with this mode is not high, IR peak in Amlodipineand IR peak in the bonded diamantine with amlodipine peak will increase in height the size. Keywords: Diamondoids; Amlodipine; IR intensity; Raman; Diamantan
Cite this article:
Bahjat B. Kadhim, Mudar Ahmed Abdulsattar and Huda M. Jawad , " Vibrational properties of Diamantane and Amlodipine using density functional theory" , International Journal of Emerging Trends & Technology in Computer Science (IJETTCS) , Volume 4, Issue 1, January - February 2015 , pp. 071-074 , ISSN 2278-6856.
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