✦ LIBER ✦

Ab initio vibrational analysis of three rotamers of 2-propen-1-imine, H2CCHHCNH, and methanimine, H2CNH

✍ Scribed by Yurii N. Panchenko; Sergei V. Krasnoshchiokov; Charles W. Bock

Publisher: John Wiley and Sons
Year: 1988
Tongue: English
Weight: 722 KB
Volume: 9
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540090502

No coin nor oath required. For personal study only.

✦ Synopsis

The results of complete Hartree-Fock (HF)/6-31G geometry optimization and HF/6-31G//HF/6-31G force fields evaluations of three rotamers of the HzC = CH-HC = N-H molecule (s-trans-d-trans-, s-trans -d-cis-ands-cis-d-trans-2-propen-1-imine) and the HzC = N-H molecule are reported. All three conformers were found to be planar with the s-trans-d-trans conformer lowest in energy. This was corroborated by further complete optimizations of the geometries of the s-trans-d-trans and s-trans-d-cis conformers at the HF/6-31G*(5D) level as well as single-point MP4/6-31G*//HF/6-31G*(5D) calculations. The assignment of the vibrational frequencies of the propenimine rotamers and some isotopomers of methanimine are also reported. The majority of the experimental frequencies of propenimine in the gaseous phase are found to belong to the s-trans-d-trans form, but a few frequencies are attributed to the high-energy s-trans-d-cis conformer.

📜 SIMILAR VOLUMES

An ab initio calculation of the force fi

An ab initio calculation of the force field and vibrational frequencies of H2 CNH

✍ P. Botschwina 📂 Article 📅 1974 🏛 Elsevier Science 🌐 English ⚖ 490 KB

The &monk foice field of mgh&neimine (HzCNH) in the A' symmetry species has been calculated.from ab initiq SCF wavefunctions and is compared with the force Gel& of ethylene and formaldehyde. Vibrational frequenties and normal modes of vibrations have been calculated in o&er to give an explanationof

Structures, Energetics, and Vibrational

Structures, Energetics, and Vibrational Spectra of H2O2××× (H2O)n, n = 1—6 Clusters: Ab initio Quantum Chemical Investigations.

✍ Anant D. Kulkarni; Rajeev K. Pathak; Libero J. Bartolotti 📂 Article 📅 2005 🏛 John Wiley and Sons ⚖ 8 KB 👁 2 views

Structure and vibrational spectrum of is

Structure and vibrational spectrum of isopropenyl radical, H2CCCH2: AB initio MO study and normal coordinate analysis

✍ V.G. Avakyan 📂 Article 📅 1990 🏛 Elsevier Science 🌐 English ⚖ 331 KB

Ab initio calculations of vibrational pr

Ab initio calculations of vibrational properties and conformer stabilities in 1,2-Si2H4Cl2, 1,1,2-Si2H3Cl3 and 1,1,1-Si2H3Cl3, and comparisons with observed infrared and Raman spectra

✍ D.C. McKean; M.H. Palmer; H.G.M. Edwards; I.R. Lewis; M.F. Guest 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 676 KB

Dynamic NMR and ab initio studies of exc

Dynamic NMR and ab initio studies of exchange between rotamers of derivatives of octahydrofuro[3,4-f]isoquinoline-7(1H)-carboxylate and tetrahydro-2,5,6(1H)-isoquinolinetricarboxylate

✍ Novruz G. Akhmedov; Evgeniy M. Myshakin; C. Dennis Hall 📂 Article 📅 2003 🏛 John Wiley and Sons 🌐 English ⚖ 479 KB

## Abstract The ^1^H and ^13^C NMR spectra of methyl‐8‐(2‐furyl)‐5‐methyl‐1,3‐dioxo‐3,3a,4,6,8,9,9a,9b‐octahydrofuro[3,4‐__f__]isoquinoline‐7(1__H__)‐carboxylate (1) and trimethyl 8‐methyl‐3‐phenyl‐3,4,4a,7‐tetrahydro‐2,5,6(1__H__)‐isoquinolinetricarboxylate (2) at room temperature displayed doubli

On the conformations of the malonyl chlo

On the conformations of the malonyl chloride methyl and ethyl esters, ClC(O)CH2C(O)OCH3 and ClC(O)CH2C(O)OC2H5: Vibrational analyses, 1H NMR spectra and ab initio calculations

✍ M.M. Schiavoni; H.-G. Mack; C.O.Della Védova 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 434 KB