Hydrogen bonded networks in formamide [HCONH2]𝑛 (𝑛 = 1 − 10) clusters: A computational exploration of preferred aggregation patterns

Journal of Chemical Sciences

Y Indra Neela¹  G Narahari Sastry1¹  A Subha Mahadevi¹ 

[1] Molecular Modeling Group, Indian Institute of Chemical Technology, Tarnaka, Hyderabad 500 607, India$$

关键词: Cooperativity;    hydrogen bonding;    AIM analysis;    N-H stretching frequency.;   

DOI  :  

来源: Indian Academy of Sciences

【 摘 要 】

Application of quantum chemical calculations is vital in understanding hydrogen bonding observed in formamide clusters, a prototype model for motifs found in protein secondary structure. DFT calculations have been performed on four arrangements of formamide clusters [HCONH2]𝑛, (𝑛 = 1 − 10) linear, circular, helical and stacked forms. These studies reveal the maximum cooperativity in the stacked arrangement followed by the circular, helical and linear arrangements and is based on interaction energy per monomer. In all these arrangements as we increase cluster size, an increasing trend in cooperativity of hydrogen bonding is observed. Atoms-in-molecule analysis establishes the nature of bonding between the formamide monomers on the basis of electron density values obtained at the bond critical point (BCP).

【 授权许可】

Unknown