Molecular polarization maps as a tool for studies of intermolecular interactions and chemical reactivity |
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| Affiliation: | 1. Department of Chemistry, Faculty of Applied Science, Umm-Al Qura University, Makkah, Saudi Arabia;2. Chemistry Department, Faculty of Science, King Khalid University, Abha, Saudi Arabia;3. Department of Chemistry, College of Science, Princess Nourah Bint Abdulrahman University, Riyadh, Saudi Arabia;4. Dhahran Aljounb, College of Art and Science, King Khalid University, Saudi Arabia;5. Department of Chemistry, Collage of Science, Taif University, P.O. Box 11099, Taif 21944, Saudi Arabia;6. Department of Chemistry, Faculty of Science, Mansoura University, Egypt;1. Faculty of Robot Science and Engineering, Northeastern University, Shenyang, China 110819;2. College of Information Science and Engineering, Northeastern University, Shenyang, China 110819 |
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| Abstract: | Maps for the interaction energy of acetone, pyrrole, furan, and pyridine with a positive unitary charge were computed using ab initio techniques, together with their molecular electrostatic potentials at the same points. The difference between the interaction and electrostatic potential maps yielded polarization maps for the molecules. Finally, maps for the interaction with a negative charge were obtained as the difference between the polarization and electrostatic potential maps.The calculations were carried out for three planes, 2 Bohr radii, 4 Bohr radii, and 8 Bohr radii from the plane containing the heavy atoms for all the molecules. At larger distances, the interaction and electrostatic maps resemble each other qualitatively; however, at shorter distances, where the polarization effects are more significant, the differences between the maps are notable.Interaction and polarization maps can be routinely evaluated for medium-sized molecules, and are likely to become an important tool in drug design and chemical reactivity. |
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