Molecular spectroscopy and chirality

The IR spectra of nonionized glycine and its deuterated derivatives isolated in the low-temperature argon matrices have been measured, and for the first time the infrared spectral characteristics of the three most stable conformers have been determined and assigned. Correlated level ab initio and density functional th…

The dynamics of alpha-amylase inhibitors has been investigated using molecular dynamics (MD) simulations and two analytical approaches, the Gaussian network model (GNM) and anisotropic network model (ANM). MD simulations use a full atomic approach with empirical force fields, while the analytical approaches are based…

A series of hydrazide-hydrazones, based on a series of 4-substituted benzoic acid, were synthesized, and their structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv with the help of the BACTEC 460 radiometric system. Compound 3, 4-fluorobenzoic acid [((5-nit…

• FATMA KANDEMİRLİ

A series of hydrazide-hydrazones, based on a series of 4-substituted benzoic acid, were synthesized, and their structures were elucidated and screened for the antituberculosis activity against Mycobacterium tuberculosis H37Rv with the help of the BACTEC 460 radiometric system. Compound 3, 4-fluorobenzoic acid [((5-nit…

• BEDİA KAYMAKÇIOĞLU

The dynamics of α-amylase inhibitors has been investigated using molecular dynamics (MD) simulations and two analytical approaches, the Gaussian network model (GNM) and anisotropic network model (ANM). MD simulations use a full atomic approach with empirical force fields, while the analytical approaches are based on a…

Özet henüz yok.

Özet henüz yok.

Özet henüz yok.

The high-energy conformer of acetic acid (cis-AA) is produced in an Ar matrix by vibrational excitation of the OH stretching overtone of the ground conformational state (trans-AA). IR-absorption spectroscopy provides a clear identification of the reaction product. cis-AA converts back to trans-AA in a time scale of mi…

• RUI FAUSTO MARTINS RIBEIRO DA SILVA LOURENÇO

Abstract Recently, Todeschini et al. (Novel Molecular Structure Descriptors - Theory and Applications I, pp. 73-100, 2010), Todeschini and Consonni (MATCH Commun. Math. Comput. Chem. 64:359-372, 2010) have proposed the multiplicative variants of ordinary Zagreb indices, which are defined as follows: ∏ 1 = ∏ 1 ( G ) =…

• AHMET SİNAN ÇEVİK
• İSMAİL NACİ CANGÜL

Özet henüz yok.

• MEHMET ÇINAR

The molecular structure of pyruvic acid was investigated by matrix isolation FTIR spectroscopy, density functional theory (DFT), and ab initio calculations performed at the RHF, MP2, MP4(SDQ), and CCSD(T) levels of theory with the aug-cc-pVDZ basis set. In these calculations, the geometries of the three lowest energy…

• RUI FAUSTO MARTINS RIBEIRO DA SILVA LOURENÇO