Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters.
| Title: | Molecular Tailoring Approach for Estimating Individual Intermolecular Interaction Energies in Benzene Clusters. |
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| Authors: | Ahirwar MB; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar 470003, India.; Gurav ND; Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India.; Gadre SR; Department of Scientific Computing, Modelling and Simulation, Savitribai Phule Pune University, Pune 411 007, India.; Deshmukh MM; Department of Chemistry, Dr. Harisingh Gour Vishwavidyalaya (A Central University), Sagar 470003, India. |
| Source: | The journal of physical chemistry. A [J Phys Chem A] 2021 Jul 22; Vol. 125 (28), pp. 6131-6140. Date of Electronic Publication: 2021 Jul 12. |
| Publication Type: | Journal Article |
| Language: | English |
| Journal Info: | Publisher: American Chemical Society Country of Publication: United States NLM ID: 9890903 Publication Model: Print-Electronic Cited Medium: Internet ISSN: 1520-5215 (Electronic) Linking ISSN: 10895639 NLM ISO Abbreviation: J Phys Chem A Subsets: MEDLINE; PubMed not MEDLINE |
| Imprint Name(s): | Original Publication: Washington, D.C. : American Chemical Society, c1997- |
| Abstract: | There is no general method available for the estimation of individual intermolecular interaction energies in weakly bound molecular clusters, and such studies are limited only to the dimer. Recently, we proposed a molecular tailoring approach-based method for the estimation of individual O-H···O hydrogen bond energies in water clusters. In the present work, we extend the applicability of this method for estimating the individual intermolecular interaction energies in benzene clusters, which are expected to be small. The basis set superposition error (BSSE)-corrected individual intermolecular interaction energies in linear (LN) benzene clusters, LN-(Bz)n n = 3-7, were calculated to be in the range from -1.75 to -2.33 kcal/mol with the cooperativity contribution falling between 0.05 and 0.20 kcal/mol, calculated at the MP2.5/aug-cc-pVDZ level of theory. In the case of non-linear (NLN) benzene clusters, NLN-(Bz)n n = 3-5, the BSSE-corrected individual intermolecular interaction energies exhibit a wider range from -1.16 to -2.55 kcal/mol with cooperativity contribution in the range from 0.02 to -0.61 kcal/mol. The accuracy of these estimated values was validated by adding the sum of interaction energies to the sum of monomer energies. These estimated molecular energies of clusters were compared with their actual calculated values. The small difference ( |
| Entry Date(s): | Date Created: 20210712 Latest Revision: 20210722 |
| Update Code: | 20260130 |
| DOI: | 10.1021/acs.jpca.1c03907 |
| PMID: | 34251827 |
| Database: | MEDLINE |
Journal Article