Vibrational assignment, structure and intramolecular hydrogen bond of 4-methylamino-3-penten-2-one

Raissi, Heidar; Moshfeghi, Effat; Farzad, Farzaneh

doi:10.1016/j.saa.2005.04.022

Cited by 11 publications

(6 citation statements)

References 35 publications

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“…The equalization of the corresponding bonds for RAHB system (points (IV) and (V)) is the direct geometrical consequence of the -electron delocalization. The parameter of such delocalization has been proposed [11]: 3 , and d 4 are bond lengths (Fig. 1).…”

Section: Electronic Density Distributionsmentioning

confidence: 99%

Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial

Raissi

Jalbout

Fazli

et al. 2009

Int J of Quantum Chemistry

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Intramolecular H-bonds existing for derivatives of 3-aminopropenethial have been studied using the B3LYP/6-311ϩϩG** level of theory. The nature of these interactions, known as resonance assisted hydrogen bonds, has been discussed. The topological properties of the electron density distributions for N-H-S intramolecular bridges have been analyzed in terms of the Bader theory of atoms in molecules. Correlations between the H-bond strength and topological parameters have been also studied. Furthermore, we obtained the exact value of the intramolecular hydrogen bond energies by the related rotamers method.

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Section: Electronic Density Distributionsmentioning

confidence: 99%

Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial

Raissi

Jalbout

Fazli

et al. 2009

Int J of Quantum Chemistry

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“…1). The results of recent experimental and theoretical calculations [7] show that this compound exists predominantly in the KA form. According to the theoretical calculations, the hydrogen bond strength increases from EI-1 to KA-1 and KI-1.…”

Section: Introductionmentioning

confidence: 96%

“…From the theoretical point of view, three classes of tautomers, ketoamine (KA), ketoimine (KI), and enolimine (EI), can be expected for MeAPO [7] (see Fig. 1).…”

Section: Introductionmentioning

confidence: 99%

An approach to estimate the energy and strength of the intramolecular hydrogen bond in different conformers of 4‐methylamino‐3‐penten‐2‐one

Raissi

Moshfeghi

Jalbout

et al. 2007

Int J of Quantum Chemistry

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ABSTRACT:The molecular structure and intramolecular hydrogen bond energy of 32 conformers of 4-methylamino-3-penten-2-one were investigated at MP2 and B3LYP levels of theory using the standard 6 -31G** basis set and AIM analyses. Furthermore, calculations for all the possible conformations of 4-methylamino-3-penten-2-one in water solution were also carried out at B3LYP/6 -31G** level of theory. The calculated geometrical parameters and conformational analyses in gas phase and water solution show that the ketoamine conformers of this compound are more stable than the other conformers (i.e., enolimine and ketoimine). This stability is mainly due to the formation of a strong NOH⅐⅐⅐O intramolecular hydrogen bond, which is assisted by -electrons resonance. Hydrogen bond energies for all conformers of 4-methylamino-3-penten-2-one were obtained from the related rotamers method. The nature of intramolecular hydrogen bond existing within 4-methylamino-3-penten-2-one has been investigated by means of the Bader theory of atoms in molecules, which is based on topological properties of the electron density. The results of these calculations support the results which obtained by related rotamers method.

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“…Hydrogen bonding is one of the most important interactions playing a key role in many areas of chemistry, physics, and biology 1–5 that affects the structure of many molecules from water to DNA. Several types of intramolecular hydrogen bond can be observed in the biological systems, such as OH···O, NH···O, and NH···N.…”

Section: Introductionmentioning

confidence: 99%

Preliminary results of ¹²⁵I interstitial brachytherapy for locally recurrent parotid gland cancer in previously irradiated patients

Zheng

Zhang

et al. 2012

Head & Neck

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Vibrational assignment, structure and intramolecular hydrogen bond of 4-methylamino-3-penten-2-one

Cited by 11 publications

References 35 publications

Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial

Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial

An approach to estimate the energy and strength of the intramolecular hydrogen bond in different conformers of 4‐methylamino‐3‐penten‐2‐one

Preliminary results of ¹²⁵I interstitial brachytherapy for locally recurrent parotid gland cancer in previously irradiated patients

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Vibrational assignment, structure and intramolecular hydrogen bond of 4-methylamino-3-penten-2-one

Cited by 11 publications

References 35 publications

Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial

Intramolecular hydrogen bonding in derivatives of 3‐amino‐propenethial

An approach to estimate the energy and strength of the intramolecular hydrogen bond in different conformers of 4‐methylamino‐3‐penten‐2‐one

Preliminary results of 125I interstitial brachytherapy for locally recurrent parotid gland cancer in previously irradiated patients

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Preliminary results of ¹²⁵I interstitial brachytherapy for locally recurrent parotid gland cancer in previously irradiated patients