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Issue 33, 2011
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A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n = 1–15)

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Abstract

Insights into the formation of hydrogen bonded clusters are of outstanding importance and quantum chemical calculations play a pivotal role in achieving this understanding. Structure and energetic comparison of linear, circular and standard forms of (acetamide)n clusters (n = 1–15) at the B3LYP/D95** level of theory including empirical dispersion correction reveals significant cooperativity of hydrogen bonding and size dependent structural preference. A substantial amount of impact of BSSE is observed in these calculations as the cluster size increases irrespective of the kind of arrangement. The interaction energy per monomer increases from dimer to 15mer by 90% in the case of the circular arrangement, by 76% in the case of the linear arrangement and by 34% in the case of the standard arrangement respectively. The cooperativity in hydrogen bonding is also manifested by a regular decrease in average O⋯H and C–N bond distances, while average C[double bond, length as m-dash]O and N–H bond lengths increase with increasing cluster size. Atoms-In-Molecules (AIM) analysis is used to characterize the nature of hydrogen bonding between the acetamide molecules in the cluster on the basis of electron density (ρ) values obtained at the bond critical point. An analysis of N–H bond stretching frequencies as a function of the cluster size shows a marked red shift as the cluster size increases from 1 to 15.

Graphical abstract: A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n = 1–15)

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Supplementary files

Article information


Submitted
28 Apr 2011
Accepted
22 Jun 2011
First published
14 Jul 2011

Phys. Chem. Chem. Phys., 2011,13, 15211-15220
Article type
Paper

A theoretical study on structural, spectroscopic and energetic properties of acetamide clusters [CH3CONH2] (n = 1–15)

A. S. Mahadevi, Y. I. Neela and G. N. Sastry, Phys. Chem. Chem. Phys., 2011, 13, 15211
DOI: 10.1039/C1CP21346F

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