Submillimeter-Wave Spectroscopy of Phosphaalkynes: HCCCP, NCCP, HCP, and DCP

The microwave spectrum of cyanophosphine, H2PCN

“…We have fit only the diagonal elements of v, the nuclear quadrupole coupling constant tensor of 14 N, and C, the spin-rotation tensor of 31 P. The rotational constants, the centrifugal distortion constants, and the hyperfine constants of H 2 PCN are given in Table 2. Also presented in Table 2 are the results of the B3LYP ab initio calculation with the scaled rotational constants for the normal isotopomer as discussed previously.…”

“…Ab initio B3LYP calculations of the nuclear spinrotation hyperfine constants for the 1 H, 14 N, and 31 P nuclei in H 2 PCN were performed and the results are given in Table 4 [32]. The calculated constants for the phosphorus nuclei are approximately an order of mag- nitude larger than those of hydrogen and nitrogen.…”

“…Other small molecules which contain both phosphorus and carbon have been studied by high resolution microwave spectroscopy, including the radicals CBP [8], CH 2 P [9], HC@C@P [10] and CH 2 CBP [11], and the closed-shell phosphaalkynes HCBP [12,13], CH 3 CBP [12], NBCCBP [12], HCBCCBP [12,14], CH 2 @CHCBP [12], c-C 6 H 5 CBP [12], (CH 3 ) 3 CCBP [15], and NBCCB CCBP [16]. Of these, only CP has been detected in the interstellar medium [17].…”

Theoretical investigation on the radical-neutral reaction mechanism of CP with CH2CO and the structural nature of several low-lying intermediates

“…Considering of the product distribution of CN with CH 2 CO, we think that some important and interesting carbon-phosphorusbearing molecules, such as HCP [19][20][21]22], HCCP [23][24][25][26][27], HOCP [28][29][30][31][32][33][34], CH 2 CP [35][36][37], and HCCCP [38][39][40], may be possible products in the reactions of carbon monophosphide (CP), the phosphorus analogue of CN, with CH 2 CO. The CP radical is a well-known interstellar molecule [41,42].…”

Combined DFT, QCISD(T), and G2 mechanism investigation for the reactions of carbon monophosphide CP with unsaturated hydrocarbons allene CH2CCH2 and methylacetylene CH3CCH

“…[35][36][37][38][39] Because of the real existence of the CP radical in interstellar cloud, it may react with possible hydrocarbons to form some important and interesting carbon-phosphorus-bearing products, such as HCP, [40][41][42] HCCP, 8,[43][44][45][46] and HCCCP, [47][48][49] which have received considerable attention in previous studies as possible candidates in interstellar observations. Therefore, those reactions should be attended, at least in laboratory studies.…”