Literature DB >> 29226338

Do surfaces of positive electrostatic potential on different halogen derivatives in molecules attract? like attracting like!

Arpita Varadwaj1,2, Pradeep R Varadwaj1,2, Koichi Yamashita1,2.   

Abstract

Coulomb's law states that like charges repel, and unlike charges attract. However, it has recently been theoretically revealed that two similarly charged conducting spheres will almost always attract each other when both are in close proximity. Using multiscale first principles calculations, we illustrate practical examples of several intermolecular complexes that are formed by the consequences of attraction between positive atomic sites of similar or dissimilar electrostatic surface potential on interacting molecules. The results of the quantum theory of atoms in molecules and symmetry adapted perturbation theory support the attraction between the positive sites, characterizing the F•••X (X = F, Cl, Br) intermolecular interactions in a series of 20 binary complexes as closed-shell type, although the molecular electrostatic surface potential approach does not (a failure!). Dispersion that has an r-6 dependence, where r is the equilibrium distance of separation, is found to be the sole driving force pushing the two positive sites to attract.
© 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

Entities:  

Keywords:  QTAIM and SAPT characterizations; first-principles study; fluorine-centered noncovalent interactions; molecular electrostatic surface potential; weak binding energies

Year:  2017        PMID: 29226338     DOI: 10.1002/jcc.25125

Source DB:  PubMed          Journal:  J Comput Chem        ISSN: 0192-8651            Impact factor:   3.376


  7 in total

Review 1.  The Pnictogen Bond: The Covalently Bound Arsenic Atom in Molecular Entities in Crystals as a Pnictogen Bond Donor.

Authors:  Arpita Varadwaj; Pradeep R Varadwaj; Helder M Marques; Koichi Yamashita
Journal:  Molecules       Date:  2022-05-25       Impact factor: 4.927

Review 2.  The Stibium Bond or the Antimony-Centered Pnictogen Bond: The Covalently Bound Antimony Atom in Molecular Entities in Crystal Lattices as a Pnictogen Bond Donor.

Authors:  Arpita Varadwaj; Pradeep R Varadwaj; Helder M Marques; Koichi Yamashita
Journal:  Int J Mol Sci       Date:  2022-04-23       Impact factor: 6.208

3.  Chalcogen Bonding in the Molecular Dimers of WCh2 (Ch = S, Se, Te): On the Basic Understanding of the Local Interfacial and Interlayer Bonding Environment in 2D Layered Tungsten Dichalcogenides.

Authors:  Pradeep R Varadwaj; Arpita Varadwaj; Helder M Marques; Koichi Yamashita
Journal:  Int J Mol Sci       Date:  2022-01-23       Impact factor: 5.923

4.  σ-Hole and LP-Hole Interactions of Pnicogen···Pnicogen Homodimers under the External Electric Field Effect: A Quantum Mechanical Study.

Authors:  Mahmoud A A Ibrahim; Nayra A M Moussa; Sherif M A Saad; Muhammad Naeem Ahmed; Ahmed M Shawky; Mahmoud E S Soliman; Gamal A H Mekhemer; Al-Shimaa S M Rady
Journal:  ACS Omega       Date:  2022-03-22

5.  Interaction between Trinuclear Regium Complexes of Pyrazolate and Anions, a Computational Study.

Authors:  Ibon Alkorta; José Elguero; Cristina Trujillo; Goar Sánchez-Sanz
Journal:  Int J Mol Sci       Date:  2020-10-28       Impact factor: 5.923

6.  On the Potentiality of X-T-X3 Compounds (T = C, Si, and Ge, and X = F, Cl, and Br) as Tetrel- and Halogen-Bond Donors.

Authors:  Mahmoud A A Ibrahim; Nayra A M Moussa; Mahmoud E S Soliman; Mahmoud F Moustafa; Jabir H Al-Fahemi; H R Abd El-Mageed
Journal:  ACS Omega       Date:  2021-07-16

7.  Type I-IV Halogen⋯Halogen Interactions: A Comparative Theoretical Study in Halobenzene⋯Halobenzene Homodimers.

Authors:  Mahmoud A A Ibrahim; Rehab R A Saeed; Mohammed N I Shehata; Muhammad Naeem Ahmed; Ahmed M Shawky; Manal M Khowdiary; Eslam B Elkaeed; Mahmoud E S Soliman; Nayra A M Moussa
Journal:  Int J Mol Sci       Date:  2022-03-14       Impact factor: 5.923

  7 in total

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