In-silico bonding schemes to encode chemical bonds involving sharing of electrons in molecular structures

• Use of ground state electronic configuration as a common basis.
• The conventional excited state valence electron arrangement are not needed.
• Bonding schemes reveal the significance of lone pair and vacant electron orbitals.
• Bonding in anomalous structures are explained properly.
• Organic and inorganic structures are encoded with a unified approach.

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.

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