NDLI: Orbital Exchange Calculations of Chemical Bonding in Some Molecules Containing Carbon

Content Provider	Scilit
Author	Merrithew, Paul
Copyright Year	2021
Description	The purpose of this paper is to extend the application of the orbital exchange method to a series of molecules containing carbon. The paper describes the calculation of bond length, bond strength and dipole moment in ethane, ethylene, acetylene, benzene, allene, hydrogen cyanide, formaldehyde, floromethane, tetrafloromethane and floromethylidyne (CF). This work explains how the s bonding orbital coefficients in such molecules as ethylene and acetylene are maximized to enable shorter and stronger carbon-carbon bonds. Pi orbital resonance of the form [C-C+,CC,C+C-] in ethylene, acetylene, and benzene is described and quantified. Pi orbital resonance in HCN [CN,C+N-] and H2CO [CO,C+O-] and sigma orbital resonance in H3CF [H3CF, H3C+F-], CF4 and CF is quantified. Except for HC bonds, calculated bond lengths are within 0.005Å of observed values. Calculated molecular energies are within 2%.
Related Links	https://chemrxiv.org/engage/api-gateway/chemrxiv/assets/orp/resource/item/61701c596c5aa03c9e1a9829/original/orbital-exchange-calculations-of-chemical-bonding-in-some-molecules-containing-carbon.pdf
DOI	10.33774/chemrxiv-2021-htz42
Language	English
Publisher	Cambridge University Press (CUP)
Publisher Date	2021-10-21
Access Restriction	Open
Subject Keyword	Bond Lengths Calculated Bond Calculation of Bond Length
Content Type	Text
Resource Type	Article

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