The microwave spectrum of cyanophosphaacetylene, H 2 P−C≡C−C≡N Lu Kang Department of Natural Sciences, Union College, Barbourville, KY 40906 Andrea J.

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Presentation transcript:

The microwave spectrum of cyanophosphaacetylene, H 2 P−C≡C−C≡N Lu Kang Department of Natural Sciences, Union College, Barbourville, KY Andrea J. Minei and Stewart E. Novick Department of Chemistry, Wesleyan University, Middletown, CT 06459

Small P,C containing molecules that have been studied in high resolution C≡P radical, also detected in space CH 2 P, HC=C=P, CH 2 C≡P radicals HC≡P, CH 3 C≡P, N≡CC≡P, HC≡CC≡P CH 2 =CHC≡P, c-C 6 H 5 C≡P, (CH 3 ) 3 CC≡P N≡CC≡CC≡P phosphinidynes, mostly produced in-situ by pyrolysis H 2 PC≡N, previous work, → P≡C−NH 2 (cyanophosphine) (methanaminephosphinidyne)

“Synthesis” of H 2 PCCCN cyanoacetylene

Transitions of H 2 P−C≡C−C≡N H 2 P−C≡C−C≡N 91 a-type transitions, both K a = 0 and 1 H 2 P− 13 C≡C−C≡N 22 a-types, K a =0 H 2 P−C≡ 13 C−C≡N21 a-types, K a = 0 H 2 P−C≡C− 13 C≡N20 a-types, K a = 0 H 2 P−C≡C−C≡ 15 N 6 a-types, K a = 0

B3LYP/ g(d,p): H,C,N cc-pVQZ: P output=pickett nosymm Gaussian 03 “keywords” H2PCCCN_d E E E a E E+00 / A / E E+00 / B / E E+00 / C / E E+00 / -DELTA N / E E+00 / -DELTA K / E E+00 / -DELTA NK / E E+00 / -delta N / E E+00 / -delta K / E E+00 / (1 N-14) 3/2*Chi_aa / E E+00 / (1 N-14) 1/4*(Chi_bb-Chi_cc) / E E+00 / (1 N-14) Chi_ac /

F 2 Ċ−C≡CH J. Chem. Phys. 125, xxxxx (2006) fluorinated propargyl radical F2CCCH ub3lyp/aug-cc-pVQZ E E E a E E+00 / A / E E+00 / B / E E+00 / C / E E+00 / -DELTA N / E E+00 / -DELTA K / E E+00 / -DELTA NK / E E+00 / -delta N / E E+00 / -delta K / E E+00 / epsilon_aa / E E+00 / epsilon_bb / E E+00 / epsilon_cc / E E+00 / epsilon_ac / E E+00 / epsilon_bc / E E+00 / (4 H-1) 3/2*T_aa / E E+00 / (4 H-1) 1/4*(T_bb - T_cc) / E E+00 / (4 H-1) T_ac / E E+00 / (4 H-1) T_bc / E E+00 / (5 F-19) 3/2*T_aa / E E+00 / (5 F-19) 1/4*(T_bb - T_cc) / E E+00 / (5 F-19) T_ab / E E+00 / (5 F-19) T_ac / E E+00 / (5 F-19) T_bc / E E+00 / (6 F-19) 3/2*T_aa / E E+00 / (6 F-19) 1/4*(T_bb - T_cc) / E E+00 / (6 F-19) T_ab / E E+00 / (6 F-19) T_ac / E E+00 / (6 F-19) T_bc / E E+00 / (4 H-1) b_f / E E+00 / (5 F-19) b_f / E E+00 / (6 F-19) b_f / E E+00 / (4 H-1) C_aa / E E+00 / (4 H-1) C_bb / E E+00 / (4 H-1) C_cc / E E+00 / (5 F-19) C_aa / E E+00 / (5 F-19) C_bb / E E+00 / (5 F-19) C_cc / E E+00 / (6 F-19) C_aa / E E+00 / (6 F-19) C_bb / E E+00 / (6 F-19) C_cc / N C I b F IS I T S N ε S

Spectroscopic Constants of H 2 PCCCN /MHz H 2 PCCCN H 2 P 13 CCCN H 2 PC 13 CCN H 2 PCC 13 CN H 2 PCCC 15 N A a a a a a B (7) (5) (4) (4) (1) C (6) (5) b (4) b (4) b (1) b Δ J × (3) * * * (8) Δ JK × (3)* * ** Δ K 8.1 a * * ** χ aa (1)* * * χ bb - χ cc 0.64(5)* * * N/σ 91 / 2 kHz 22 / 3 kHz 21 / 2 kHz 20 / 2 kHz 6 / 2 kHz a. Fixed at the ab-initio value b. (B - C) is fixed to the scaled ab-initio value *. Fixed at the value for that of the normal isotopomer

Cyanamide W. G. Read, E. A. Cohen, H. M. Pickett, J. Mol. Spectrosc. 115, 316 (1986) aminocyanoacetylene, H 2 N−C≡C−C≡N, has not been studied in the microwave

T r A A A A r s r ab initio º r r s 172.5º ab-initio 97º 95º L Kang, SE Novick, J Mol Spectrosc 225, (2004)