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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