Title of article :
Substituent effect on the structural and electronic properties of P2(para- C6H4X)2 molecules: A computational investigation
Author/Authors :
Ahraminejad, Mina Department of Chemistry - Islamic Azad University Karaj Branch, Karaj, Iran , Ghiasi, Reza Department of Chemistry - Islamic Azad University East Tehran Branch, Tehran, Iran , Mohtat, Bita Department of Chemistry - Islamic Azad University East Tehran Branch, Tehran, Iran , Ahmadi, Roya Department of Chemistry - Faculty of Basic Science - Islamic Azad University Yadegar-Emam Branch, Rey, Tehran, Iran
Abstract :
Substituent effect on the structure and electronic properties of the P2(para-C6H4X)2 molecules (X=NH2, Me, H, F, Cl,CN, NO2) were studied at wB97XD/6-311G(d,p)level of theory. The substituent effect on the structural parameters and reactivity parameters (hardness, chemical potential and electrophilicity) was explored. Stability of the P(para-C6H4X) fragments were investigated in the singlet and triplet states for illustration of the P=P bond character. Electron donating groups (EDGs)thanelectron withdrawing groups (EWGs) effectson the stability of these different spin multiplicities of P(para-C6H4X) fragments were investigated.The P-C and P=P bonding situations in the studied molecules were examined via the natural bond orbital (NBO) studies.
Keywords :
Diphosphenes , spin isomers , substituent effect , natural bond orbital (NBO)
Journal title :
Iranian Journal of Organic Chemistry
