Contribution to the study of the structures of methyl derivatives of ammonia from spectroscopical data

Barceló, J.R.; Bellanato, J.

doi:10.1016/0371-1951(56)80021-0

Cited by 77 publications

(9 citation statements)

References 17 publications

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“…The resulting spectra were in excellent agreement with literature spectra [23][24][25][26][27][28] as well as with spectra recorded previously in this laboratory. In addition, to ensure a precise comparison between parent and complex spectra, blank experiments were performed at each different concentration of base such that argon (but no BrCh in plug) was deposited from one vacuum line and NH 3 =Ar from the other line so that the experiment was exactly duplicated but with no BrCh.…”

Section: Resultssupporting

confidence: 80%

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH₃: Evidence for a Weak C–H–N Hydrogen Bond

Hess

Samet

2008

Spectroscopy Letters

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The hydrogen-bonded bromocyclohexane-ammonia complex has been isolated and characterized for the first time in argon matrices at 16 K. Coordination of the proton adjacent to the Br substituent on the cyclohexane ring to the amino nitrogen was evidenced by distinct blue shifts of bending modes involving the H-C 1 -Br unit. In particular, C-C 1 -Br, H-C 1 -Br, and C-C 1 -H bending modes produced blue shifts ranging from 2.8 to 12.2 cm À1 . Density Functional Theory (DFT) calculations at the B3LYP=6-31 þ G(d, p) level yield an essentially linear Br-C 1 -H-NH 3 hydrogen bond with a C-H-N distance of 2.412 Å and a hydrogen bond energy of 2.95 kcal=mol.

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Section: Resultssupporting

confidence: 80%

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH₃: Evidence for a Weak C–H–N Hydrogen Bond

Hess

Samet

2008

Spectroscopy Letters

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“…The torsional frequencies, structures and barriers of DMA 1,[4][5][6][7][8][9][10][11][12][13][14][15] and DMP [2][3][16][17][18][19][20][21] have been considered in many papers. In 1967, Fateley et al 6 and Möller et al 7 have first observed the torsional spectrum of DMA.…”

Section: Introductionmentioning

confidence: 99%

Ab initio calculations and analysis of the torsional spectra of dimethylamine and dimethylphosphine

Senent

Smeyers

1996

The Journal of Chemical Physics

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In the present paper, ab initio calculations at MP2/RHF level are performed with different basis sets 6-31G(d,p), 6-311G(d, p), and 6-311(d f ,p) to determine the potential energy functions, the kinetic parameters, and the dipole moment components as a function of the double methyl rotation in dimethylamine ͑DMA͒ and dimethylphosphine ͑DMP͒. From the potential energy and kinetic parameters, the torsional energy levels and torsional functions are determined, and from the dipole moment variations, the far infrared spectra are synthesized by calculating both the frequencies and the intensities. The results are in relatively good agreement with experimental spectra. Calculations confirm the assignments performed with the experimental potentials fitted with only five terms. The calculations, however, allow to reassign the observed band at 239.8 cm Ϫ1 in DMA and at 177.2 cm Ϫ1 in DMP to the superimposition of two different transitions: the 03→04 third sequence and an 10→11 vibrationally excited fundamental.

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“…These fundamentals are characteristic of the molecule and their correct assignment is important for the interpretation of the spectra of complexes in which (CH&NPF', acts as a base. Related molecules whose assignments are pertinent to the present work include dimethylamine [8], trimethylamine [8,91, trifluorophosphine [lo, 111 and dimethylaminodichlorophosphine…”

Section: Dimethylaminodijeuorophosphine-thismentioning

confidence: 99%

Vibrational spectra and assignments for (CH3)2NPF2

Fleming

Wyma

Taylor

1965

Spectrochimica Acta

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Contribution to the study of the structures of methyl derivatives of ammonia from spectroscopical data

Cited by 77 publications

References 17 publications

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH₃: Evidence for a Weak C–H–N Hydrogen Bond

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH₃: Evidence for a Weak C–H–N Hydrogen Bond

Ab initio calculations and analysis of the torsional spectra of dimethylamine and dimethylphosphine

Vibrational spectra and assignments for (CH3)2NPF2

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Contribution to the study of the structures of methyl derivatives of ammonia from spectroscopical data

Cited by 77 publications

References 17 publications

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH3: Evidence for a Weak C–H–N Hydrogen Bond

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH3: Evidence for a Weak C–H–N Hydrogen Bond

Ab initio calculations and analysis of the torsional spectra of dimethylamine and dimethylphosphine

Vibrational spectra and assignments for (CH3)2NPF2

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Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH₃: Evidence for a Weak C–H–N Hydrogen Bond

Matrix Isolation Infrared Spectroscopic and Density Functional Theory Study of the 1:1 Complex of Bromocyclohexane with NH₃: Evidence for a Weak C–H–N Hydrogen Bond