title: In-silico bonding schemes to encode chemical bonds involving sharing of electrons in molecular structures.
abstract: Encoding of covalent and coordinate covalent bonds in molecular structures using ground state valence electronic configuration is achieved. The bonding due to electron sharing in the molecular structures is described with five fundamental bonding categories viz. uPair-uPair, lPair-uPair, uPair-lPair, vPair-lPair, and lPair-lPair. The involvement of lone pair electrons and the vacant electron orbitals in chemical bonding are explained with bonding schemes namely "target vacant promotion", "source vacant promotion", "target pairing promotion", "source pairing promotion", "source cation promotion", "source pairing double bond", "target vacant occupation", and "double pairing promotion" schemes. The bonding schemes are verified with a chemical structure editor. The bonding in the structures like ylides, PCl5, SF6, IF7, N-Oxides, BF4(-), AlCl4(-) etc. are explained and encoded unambiguously. The encoding of bonding in the structures of various organic compounds, transition metals compounds, coordination complexes and metal carbonyls is accomplished.
authors.affiliation: Department of Chemistry, Pondicherry Engineering College, Puducherry 605 014, India. Electronic address: gapspec@gmail.com.
authors.forename: Sankar
authors.initials: S
authors.lastname: Punnaivanam
authors.affiliation: Department of Chemistry, Pondicherry Engineering College, Puducherry 605 014, India.
authors.forename: Jerome Pastal Raj
authors.initials: JP
authors.lastname: Sathiadhas
authors.affiliation: Department of Chemistry, Shri Krishna College of Engineering and Technology, Mannadipet, Puducherry 605 501, India.
authors.forename: Vinoth
authors.initials: V
authors.lastname: Panneerselvam
mesh_terms: D003198:Computer Simulation; D056831:Coordination Complexes / Q000737:chemistry*; D003300:Copper / Q000737:chemistry; D004583:Electrons; D008670:Metals / Q000737:chemistry; D008958:Models, Molecular; D015394:Molecular Structure; D011789:Quantum Theory; D013816:Thermodynamics; D028561:Transition Elements / Q000737:chemistry*
chemical_list: D056831:Coordination Complexes; D008670:Metals; D028561:Transition Elements; D003300:Copper
keywords: Bonding schemes; Chemical bonding; Chemical structure; Covalent bonding; Electron sharing; XML