title: Energetic Properties and Electronic Structure of [C,N,O,P] and [C,N,S,P] Isomers.
abstract: Correlated molecular orbital theory at the coupled cluster CCSD(T) level with augmented correlation consistent basis sets including F12 explicit correlation has been used to predict the structure and energetic properties of the isomers of [C,N,O,P] and [C,N,S,P]. The predicted ground states are the species derived from a trivalent P with a P═O or P═S bond and a cyano group bonded to the P. The other low energy isomers are the isonitriles and they are 1.4 kcal/mol and 6.6 less stable than the ground state for P═O and P═S, respectively. An analysis of the bond energies is provided and the values are compared to the corresponding [N,N,C,O] isomers. Data are provided for searching for these species in interstellar regions.
authors.affiliation: Department of Chemistry, Purdue University , West Lafayette, Indiana 47907-2084, United States.
authors.forename: Brian
authors.initials: B
authors.lastname: Finney
authors.affiliation: Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.
authors.forename: K Sahan
authors.initials: KS
authors.lastname: Thanthiriwatte
authors.affiliation: Department of Chemistry, Purdue University , West Lafayette, Indiana 47907-2084, United States.|Department of Chemistry and Office of the Dean, University of Nebraska-Lincoln , Lincoln, Nebraska 68588-0312, United States.
authors.forename: Joseph S
authors.initials: JS
authors.lastname: Francisco
authors.affiliation: Department of Chemistry, The University of Alabama , Shelby Hall, Tuscaloosa, Alabama 35487-0336, United States.
authors.forename: David A
authors.identifier: http://orcid.org/0000-0002-9492-0056
authors.initials: DA
authors.lastname: Dixon