Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties

Tran, Phuong Hoang; Hajgató, Balázs; Veszprémi, Tamás; Nguyen, Minh Tho

doi:10.1039/b100463h

Cited by 6 publications

(9 citation statements)

References 32 publications

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“…The CC stretching mode is IR inactive and its frequency is smaller by 137 cm À1 than the corresponding one in NCCP. 30 For the rhombic isomer 2, all the vibrational frequencies become signi®cantly smaller and, as expected, strongly coupled with each other. The largest frequency could be expected to be centered in the region 1050À1100 cm À1 due to an asymmetric stretching motion.…”

Section: B Structural and Electronic Features Of Isomers 1 Andsupporting

confidence: 72%

“…We note that for the analogous species NCÀCP, the calculated value for B e diers by about 0.5% from the microwave data. 30 For the phosphabutadiyne, HCCÀCP, + A for the CÀP and CÀC distances, respectively. 4 Table 5 lists the harmonic vibrational frequencies derived from both B3LYP and CCSD(T) methods.…”

Section: B Structural and Electronic Features Of Isomers 1 Andmentioning

confidence: 99%

“…In this context, it seems appropriate and helpful to determine the structural and electronic characteristics of this class of compounds with the aid of high level ab initio quantum chemical methods. Recently, we, 29,30 and others 31,32 have reported comprehensive theoretical studies on simple phosphaalkynes including XCCP (X H, F, Cl, Br and I), 29,31 NCÀCP and CNÀCP and their [C 2 NP] isomers. 30,32 In the present study, we continue our theoretical study by evaluating a number of basic structural, electronic and thermochemical features of the PCÀCP and its isomer(s).…”

Section: Introductionmentioning

confidence: 99%

“…Recently, we, 29,30 and others 31,32 have reported comprehensive theoretical studies on simple phosphaalkynes including XCCP (X H, F, Cl, Br and I), 29,31 NCÀCP and CNÀCP and their [C 2 NP] isomers. 30,32 In the present study, we continue our theoretical study by evaluating a number of basic structural, electronic and thermochemical features of the PCÀCP and its isomer(s). For this purpose, we have paid particular attention to the potential energy surfaces of the [C 2 P 2 ] system in both lowest-lying neutral and ionised states.…”

Section: Introductionmentioning

confidence: 99%

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PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/

Hajgató

Tran

Veszprémi

et al. 2001

Phys. Chem. Chem. Phys.

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Section: B Structural and Electronic Features Of Isomers 1 Andsupporting

confidence: 72%

Section: B Structural and Electronic Features Of Isomers 1 Andmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

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PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/

Hajgató

Tran

Veszprémi

et al. 2001

Phys. Chem. Chem. Phys.

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“…which is slightly exothermic, by ∼15 kcal mol −1 adopting the formation enthalpy of NCCP from Pham-Tran et al (2001), and whose reactants are abundant enough in IRC +10216.…”

Section: Nccpmentioning

confidence: 99%

New molecules in IRC +10216: confirmation of C₅S and tentative identification of MgCCH, NCCP, and SiH₃CN

Agúndez

Cernicharo

Guèlin

2014

A&A

120

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The C-star envelope IRC +10216 harbors a rich variety of molecules, with more than 80 detected to date. During the course of a λ 3 mm survey of IRC +10216 carried out with the IRAM 30-m telescope we have detected various weak lines, with antenna temperatures of a few mK, that we assign to rotational transitions of four new molecules. The observation of three lines of C 5 S confirms a previous tentative identification of this molecule by Bell et al. (1993) based on a line at 24.0 GHz. We also report the tentative identification of three molecules not yet observed in space: MgCCH, the first metal acetylide detected in space, and NCCP and SiH 3 CN, the phosphorus and silicon analogs of cyanogen (NCCN) and methyl cyanide (CH 3 CN). We derive the following column densities: N(C 5 S) = (2-14) × 10 12 cm −2 (depending on the rotational temperature adopted), N(MgCCH) = 2 × 10 12 cm −2 , N(NCCP) = 7 × 10 11 cm −2 , and N(SiH 3 CN) = 10 12 cm −2 . The S-bearing carbon chain C 5 S is less abundant than C 3 S, while MgCCH has an abundance in between that of MgNC and those of MgCN and HMgNC. On the other hand, NCCP and SiH 3 CN are the least abundant P-and Si-bearing molecules observed to date in IRC +10216. Based on the behavior of similar molecules it is likely that these four species are formed in the outer circumstellar layers of IRC +10216. We discuss possible gas-phase formation routes.

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Theoretical investigation on potential energy surface of CSiNP molecule

Chen

Huang

et al. 2006

Journal of Molecular Structure: THEOCHEM

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Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties

Cited by 6 publications

References 32 publications

PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/

PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/

New molecules in IRC +10216: confirmation of C₅S and tentative identification of MgCCH, NCCP, and SiH₃CN

Theoretical investigation on potential energy surface of CSiNP molecule

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Theoretical study of cyanophosphapropyne (NCCP), isocyanophosphapropyne (CNCP) and their isomers: stability and properties

Cited by 6 publications

References 32 publications

PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/

PCCP and its isomers: a theoretical studyElectronic Supplementary Information available. See http://www.rsc.org/suppdata/cp/b1/b106927f/

New molecules in IRC +10216: confirmation of C5S and tentative identification of MgCCH, NCCP, and SiH3CN

Theoretical investigation on potential energy surface of CSiNP molecule

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Product

Resources

About

New molecules in IRC +10216: confirmation of C₅S and tentative identification of MgCCH, NCCP, and SiH₃CN