1997
DOI: 10.1002/(sici)1099-1395(199711)10:11<835::aid-pca946>3.3.co;2-6
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Solvent effect on polar and spectroscopic properties of 2-N-methylamino-5-nitro-6-methylpyridine and 2-N-methylamino-3-nitro-6-methylpyridine

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Cited by 3 publications
(4 citation statements)
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“…Precisely, we compute the value of the bulk parameter for gold (a 0 ) and compare it with the experimental value (4.08 Å ). For the isolated molecules we also compare the geometric parameters (such as bond lengths and bond angles) with the experimental ones; in addition, we compute the dipole moments for pyridine and thiophene, which are expected to play important role in the adsorption mechanism (the experimental values are 2.21 D and 0.53 D respectively [58,59]).…”
Section: Optimization Of the Computational Modelmentioning
confidence: 99%
“…Precisely, we compute the value of the bulk parameter for gold (a 0 ) and compare it with the experimental value (4.08 Å ). For the isolated molecules we also compare the geometric parameters (such as bond lengths and bond angles) with the experimental ones; in addition, we compute the dipole moments for pyridine and thiophene, which are expected to play important role in the adsorption mechanism (the experimental values are 2.21 D and 0.53 D respectively [58,59]).…”
Section: Optimization Of the Computational Modelmentioning
confidence: 99%
“…Our results showed that in CCl 4 the bands at 780 and 775 cm À1 was blue shifted by %6 cm À1 . The N-methylamino group can act as a hydrogen donor (N-H bond) and hydrogen acceptor (nitrogen atom) [19]. The broad medium band of the free NAH group in maprotiline occurs at 3421 cm À1 .…”
Section: Maprotiline In CCLmentioning
confidence: 99%
“…Accounting for localized solute-solvent interactions based on the Mulliken charges, n NH should obey the linear behaviour estimated by many models: 3,14,18,38,39 n NH;s ¼ n NH;g À cf ðM;eÞ ð 2aÞ…”
Section: Predicting the Strength Of Specific Solvation Forces-vibrati...mentioning
confidence: 99%
“…Both nonspecific and specific solvation can impact a number of solute properties including conformation, reactivity, diffusion and photophysical behaviour, and numerous studies have used variations in these properties to identify the strength and type of solvent-solute interactions. [2][3][4][5][6][7][8][9][10][11][12] To characterize solvation a number of scales have emerged. These include empirical measures of solvent polarity such as E T (30) 13 and p* 14 scales as well as model-dependent measures of local dielectric properties such as the Onsager 15 and Kirkwood 16 descriptions of dipolar solvation.…”
Section: Introductionmentioning
confidence: 99%