Singlet-Triplet Energy Splitting of Divalent Five-Membered Ring NI2C2H2C (M = N,P, As and Sb)

Abstract

In recent work, thermal energy gaps. AE, it °PUPS gas, Ana; Gibbs free energy gaps, AG.,, between singlet<br />(s) and triplet 0) states of 5.12C3H2C, I m (4 N. P. As and Sb) were calculated and compared with those<br />analogues. MC2113C, (M= CIL N. P. As and Sb) at B3LYIE6-311-NG" level of theory. Our itself showed<br />that Gibbs free energy gaps. AG, for l uu and 1 p are less than IS and I's, respectively. In contrast, the ACL., for<br />1dd and Is, are more than 1', and I respectively. The AG,., between singlet and triplet states of If and 1'd,<br />were changed in the order: l vt,> I As > 1>1 >1 IN; 1'Sb >1 rcs > 1>Uw, respectively.