title: Peculiar Transformations in the CxHxP4-x (x = 0-4) Series.
abstract: In the current work, we performed a systematic study of the CxHxP4-x (x = 0-4) series using an unbiased CK global minimum and low-lying isomers search for the singlet and triplet P4-C4H4 species at the B3LYP/6-31G** level of theory. The selected lowest isomers were recalculated at the CCSD(T)/CBS//B3LYP/6-311++G** level of theory. We found that the transition from a three-dimensional tetrahedron-like structure to a planar structure occurs at x = 3, where planar isomers become much more stable than the tetrahedral structures due to significantly stronger π bonds between carbon atoms in addition to increasing strain energy at the carbon atom in the tetrahedral environment.
authors.affiliation: Department of Physical and Colloid Chemistry, Peoples' Friendship University of Russia , 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.|Department of Chemistry and Biochemistry, Utah State University , 0300 Old Main Hill, Logan, Utah 84322, United States.
authors.forename: Alexander S
authors.initials: AS
authors.lastname: Ivanov
authors.affiliation: Department of Physical and Colloid Chemistry, Peoples' Friendship University of Russia , 6 Miklukho-Maklaya St., Moscow 117198, Russian Federation.
authors.forename: Konstantin V
authors.initials: KV
authors.lastname: Bozhenko
authors.affiliation: Department of Chemistry and Biochemistry, Utah State University , 0300 Old Main Hill, Logan, Utah 84322, United States.
authors.forename: Alexander I
authors.initials: AI
authors.lastname: Boldyrev