Electronic structure of simple phosphorus containing molecules [C,xH,O,P] candidate for astrobiology (x=1, 3, 5)
Abstract
The present report is a prospective study aimed at finding phosphorus containing compounds for astrobiology. Since PN, PC and O is the most stable isomer, with CH3–PH–OH close by in the [C,5H,O,P] sub-family. This structure has the same C–P–O connectivity as the most stable compound of the [C,3H,O,P] sub-family, CH3–P
O but differs from the simplest [C,H,O,P] system HP
C
O. Rotational constants B = 7.1377 and C = 6.0636 GHz associated with a dipole moment of 4.2 Debye together with an IR spectrum with very strong bands at 1214, 2282, 2264 and 1039 cm−1 have been calculated for CH3–PH2
O. For CH3–P
O, one has B = 7.9881 and C = 6.4659 GHz, a dipole moment of 2.9 Debye and four