Ab initio studies on geometry and vibrational spectra of N-methyl formamide and N-methylacetamide

Nandini, G; Sathyanarayana, D. N.

doi:10.1016/s0166-1280(01)00711-4

Cited by 69 publications

(40 citation statements)

References 25 publications

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“…In Fig. [ 1 _ T D $ D I F F ] 6, it was also found that the stretching vibrational bands of carbonyl in DMF [26] shifts to lower frequency from (1676 to 1662) cm À1 , and stretching vibrational band of -[ 1 0 4 _ T D $ D I F F ] N-CH 3 in DMF [27] locates at 1256 cm À1 did not obviously change with the increasing DMF concentration. The stretching vibrational band of carbon hydrogen H-[ 1 0 5 _ T D $ D I F F ] C¼O in DMF shifts from (2858 to 2876) cm À1 [28][29][30][31].…”

Section: Spectral Measurementsmentioning

confidence: 91%

Thermodynamic properties and spectral investigation of dilute sulfur dioxide in binary system N,N-dimethylformamide+diethylene glycol

Lan

Sun

et al. 2015

Fluid Phase Equilibria

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Section: Spectral Measurementsmentioning

confidence: 91%

Thermodynamic properties and spectral investigation of dilute sulfur dioxide in binary system N,N-dimethylformamide+diethylene glycol

Lan

Sun

et al. 2015

Fluid Phase Equilibria

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“…25,26 Pure liquid NMF and its aqueous solutions have been the subject of study in recent years, both theoretically and experimentally. [27][28][29][30][31][32][33][34] Figure 1 shows a sketch of both molecules with the dipole moment vector indicated on them.…”

Section: Introductionmentioning

confidence: 99%

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

Cordeiro

Soper²

2013

The Journal of Chemical Physics

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Articles you may be interested inThe solvation of N-methylformamide (NMF) by dimethylsulfoxide (DMSO) in a 20% NMF/DMSO liquid mixture is investigated using a combination of neutron diffraction augmented with isotopic substitution and Monte Carlo simulations. The aim is to investigate the solute-solvent interactions and the structure of the solution. The results point to the formation of a hydrogen bond (H-bond) between the H bonded to the N of the amine group of NMF and the O of DMSO particularly strong when compared with other H-bonded liquids. Moreover, a second cooperative H-bond is identified with the S atom of DMSO. As a consequence of these H-bonds, molecules of NMF and DMSO are rather rigidly connected, establishing very stable dimmers in the mixture and very well organized first and second solvation shells.

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“…The molecule has long been of great interest because of the presence of that structure as a repeat unit in proteins and peptides. The liquid, either pure or as a component of mixtures, has been the subject of studies, theoretically [2][3][4][5][6][7][8][9][10] as well as experimentally. [11][12][13][14][15][16][17][18] The NMF molecules act as proton donors and acceptors via their C=O and H-N groups and consequently form C=O•••H-N hydrogen bonds (H-bond) with each other, the same type of H-bond that is known to play an important role in stabilizing the ordered intramolecular structure of peptides and proteins.…”

Section: Introductionmentioning

confidence: 99%

A Monte Carlo revisiting of N-methylformamide and acetone

Almeida¹,

Cordeiro²

2011

J. Braz. Chem. Soc.

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Os líquidos N-metilformamida e acetona foram revisitados através de simulações Monte Carlo feitas no ensemble NPT, a 1 atm e 25 °C. As moléculas são rígidas com todos os átomos explicitados e o potencial intermolecular utilizado é o clássico 6-12 Lennard-Jones mais Coulomb. Os g(r)'s teóricos dos dois líquidos foram comparados com aqueles obtidos através de difratometria de nêutrons e simulação de refinamento de estrutura. Os resultados indicam a existência de ligações de hidrogênio determinando a estrutura da N-metilformamida, enquanto que na acetona as correlações são orientadas pelo momento dipolar. A estrutura do líquido N-metilformamida é guiada por um dímero preponderante, no qual as moléculas estão posicionadas de maneira que o ângulo entre os vetores de dipolo é 73°, enquanto que no líquido acetona, que é muito menos organizado, a orientação dos dipolos das moléculas muda de antiparalela a curtas distâncias para mais paralela à medida que a distância aumenta.The pure liquids N-methylformamide and acetone have been revisited via Monte Carlo simulations in the NTP ensemble at 1 atm and 25 °C. The molecules are all-atom rigid structures, and the intermolecular potential used is the classical 6-12 Lennard-Jones plus Coulomb. The theoretical g(r)s of both liquids were compared with those obtained from neutron diffraction and empirical potential structure refinement simulations. The results point to the existence of H-bonds driving the N-methylformamide structure, while in acetone the correlations are dipole moment oriented. The structure of the liquid N-methylformamide is mainly guided by a dimer whose molecules are arranged in such a way that the angle between their dipole moments is 73°, while liquid acetone is much less organized and the orientation of the molecules changes from an antiparallel dipolar correlation at short distances to more parallel alignments of the molecular dipole moments for larger distances.Keywords: Monte Carlo, acetone, N-methylformamide, hydrogen bonds, liquid structure Introduction N-methylformamide (NMF) and acetone (ACT) belong to a group of dipolar organic solvents, which are common media for a variety of important chemical reactions. Table 1 shows some of the most common physical-chemistry properties of the liquids to give an idea of the differences.NMF is one of the simplest molecules among those that include a peptide bond in their structure. The molecule has long been of great interest because of the presence of that structure as a repeat unit in proteins and peptides. The liquid, either pure or as a component of mixtures, has been the subject of studies, theoretically [2][3][4][5][6][7][8][9][10] as well as experimentally. [11][12][13][14][15][16][17][18] The NMF molecules act as proton donors and acceptors via their C=O and H-N groups and consequently form C=O•••H-N hydrogen bonds (H-bond) with each other, the same type of H-bond that is known to play an important role in stabilizing the ordered intramolecular structure of peptides and proteins.19 Moreover, these molecule...

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Ab initio studies on geometry and vibrational spectra of N-methyl formamide and N-methylacetamide

Cited by 69 publications

References 25 publications

Thermodynamic properties and spectral investigation of dilute sulfur dioxide in binary system N,N-dimethylformamide+diethylene glycol

Thermodynamic properties and spectral investigation of dilute sulfur dioxide in binary system N,N-dimethylformamide+diethylene glycol

A hybrid neutron diffraction and computer simulation study on the solvation of N-methylformamide in dimethylsulfoxide

A Monte Carlo revisiting of N-methylformamide and acetone

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