Computational analyses of weak interactions and crystal structure prediction

The understanding of weak intermolecular interactions is strengthened through appropriate quantification of the stability gained through various intermolecular forces. We utilize gas phase calculations using both DFT and MP2 methods through Gaussian09 to quantify the stability that may be achieved through a given intermolecular interaction. Our experimental studies on fluorinated organic molecules are supported by computational analyses of the weak interactions offered by organic fluorine in computationally inexpensive model systems like those observed in real molecules either synthesized by us or reported in the Cambridge Structural Database. Using AIM2000, we have demonstrated the generation of critical point in case of C—H···F—C hydrogen bonds and the trends of this critical point concerning the electron density and Laplacian at these critical points with the variation of the interaction (hence the bond path) has indicated that these interactions are like weak hydrogen bonds.

Recent Publications

Insights into the C—H···F—C hydrogen bond by Cambridge Structural Database analyses and computational studies

Sagarika Dev, Sudeep Maheshwari and Angshuman Roy Choudhury
RSC Adv., 2015, 5, 26932-26940