Ab initio studies on the mixed heterodimers of ammonia and hydrogen cyanide

Chattopadhyay, Soumitra

doi:10.1016/0301-0104(93)e0445-2

Cited by 7 publications

(12 citation statements)

References 52 publications

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“…Thus, and in good qualitative agreement with previous studies 12, 13, 18, 19, NH donors tend to form longer and weaker H‐bonds than OH donors. However, and it is a remarkable finding, for the same hydrogen bond length, NH donors promote stronger HB than OH donors (see Fig.…”

Section: Resultssupporting

confidence: 92%

“…Surprisingly, there is not in the literature, as very recently stated by Larsen et al 69, a great deal of information about experimental vibrational studies of H‐bound HCN complexes in the gas phase that should allow to compare with the calculated values presented here. Furthermore, in several classical examples (e.g., HF/HCN and NH 3 /HCN), HCN can behave both as H‐acceptor and as H‐donor, with very different consequences over the ν(CN) vibrational band 12, 70, 71. Johnson and Andrews 70 report positive shifts in the range 25.9–37.6 cm −1 (three different bands) studying complexes between HF and NCH in solid argon, which include the presence of, at least, one fundamental corresponding to the complex FH…NCH.…”

Section: Resultsmentioning

confidence: 99%

“…There are few molecules, if we exclude water, so studied by computational methods as HCN 6, 11–24. However, most of these studies deal with geometric and thermochemical characteristics of HCN hydrogen‐bonded complexes with quite small molecules (e.g., HCl, HF, H 2 O, NH 3 ), without reference to their vibrational spectra.…”

Section: Introductionmentioning

confidence: 99%

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Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Alía

Edwards

2006

Int J of Quantum Chemistry

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Vibrational properties (band position, infrared [IR], and Raman intensities)of C'N stretching mode were studied in 65 gas phase hydrogen-bonded 1:1 complexes of HCN with OH acids and NH acids using density functional theory (DFT) calculations at the B3LYP-6-311ϩϩG(d,p) level. Furthermore, general characteristics of the hydrogen bonds and vibrational changes in acids OH/NH stretching bands were also considered. Experimentally observed blue shift of the C'N stretching band promoted by hydrogen bonding, which shortens the triple bond length, is very well reproduced and quantitatively depends on the hydrogen bond length. Both IR and Raman (C'N) band intensities are enhanced, also in good agreement with the experimental results. IR intensity increase is a direct function of the hydrogen bond energy. However, the predicted Raman intensity raise is a more complex function, depending simultaneously on characteristics of both the hydrogen bond (C'N bond length) and the H-donating acid (polarizability). With these two parameters, (C'N) Raman intensities of the complexes are explained with a mean error of Ϯ2.4%.

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Section: Resultssupporting

confidence: 92%

Section: Resultsmentioning

confidence: 99%

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Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Alía

Edwards

2006

Int J of Quantum Chemistry

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“…b Other computational results are given in parentheses, and experimental values are given in square brackets. c Theory, at MBPT(2)/6-31G* from ref and at CCSD(T)/DZP from ref ; experiment, from ref . d Theory, at CCSD(T)/TZ2P from ref ; experiment, from ref .…”

Section: Resultsmentioning

confidence: 99%

Theoreticalab InitioStudy of CN₂O₂Structures: Prediction of Nitryl Cyanide as a High-Energy Molecule

1996

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Structures, energies, and harmonic vibrational frequencies of CN2O2 isomers have been investigated theoretically at the ab initio CCSD(T)/TZ2P//MBPT(2)/6-31G* level in search of new high-energy molecules and in a study of the mechanism of the reaction between NCO and NO radicals. Nitrosoisocyanate, ONNCO (1), earlier studied as a collision complex in the reaction of NCO and NO (Lin, M. C.; Melius, C. F. J. Phys. Chem. 1993 , 97, 9124) is the most energetically favorable CN2O2 isomer, but its 18 kcal/mol unimolecular dissociation barrier is very low. Thus 1 can only be observed as a short-lived intermediate. However, nitrosofulminate, ONCNO (8), and nitryl cyanide, NCNO2 (12), higher energy isomers (69 and 38 kcal/mol above trans- 1a, respectively), are more stable than 1 toward decomposition. This offers species 8 and 12 as interesting molecules for experimental study. Moreover, 12 can be a reasonably stable molecule as its C−N bond dissociation energy (59 kcal/mol) and the barrier to decomposition into N2 and CO2 (54 kcal/mol) are rather high, being comparable to those of nitromethane. The estimated large values of the heat of formation (ΔH f°300 = 60 kcal/mol) and of the decomposition energy of 12 (12 → N2 + CO2; ΔE = 150 kcal/mol) make this species potentially interesting as a high-energy molecule. Our study also includes four- (2) and three-membered (17) cyclic and bicyclic (3) isomers. The C s cyclic isomers, 2 and 17, are extremely unstable, but the bicyclic C 2 v form (3) has a 29 kcal/mol dissociation barrier and should be observable.

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“…Also some important bond lengths were shown in Fig. 1 However, greater tendency of water molecules to form lower-energy cyclic trimer between themselves makes the situation more complex for W3A Nh , W4A HNh , and W4A HNt(II) [33,34].…”

Section: Geometry and Stabilization Energiesmentioning

confidence: 97%

Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid

Solimannejad¹,

Zabardasti²

2008

Journal of Molecular Structure: THEOCHEM

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Ab initio studies on the mixed heterodimers of ammonia and hydrogen cyanide

Cited by 7 publications

References 52 publications

Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Theoreticalab InitioStudy of CN₂O₂Structures: Prediction of Nitryl Cyanide as a High-Energy Molecule

Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid

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Ab initio studies on the mixed heterodimers of ammonia and hydrogen cyanide

Cited by 7 publications

References 52 publications

Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Vibrational dynamics of hydrogen‐bonded HCN complexes with OH and NH acids: Computational DFT systematic study

Theoreticalab InitioStudy of CN2O2Structures: Prediction of Nitryl Cyanide as a High-Energy Molecule

Theoretical study and AIM analysis of hydrogen bonded clusters of water and hydrazoic acid

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Theoreticalab InitioStudy of CN₂O₂Structures: Prediction of Nitryl Cyanide as a High-Energy Molecule