Quantum-chemical study of many-fragment molecules containing the carbonyl group. I. Photoelectron spectrum

Cherkasov, V. S.; Vylegzhanin, O. N.

doi:10.1007/bf00746761

Cited by 1 publication

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“…The atoms-in-molecules (AIM) model 44,45 and fragment-inmolecules (FIM) model 46,47 are well known in chemistry. The FIM model has remained particularly useful in the interpretation of photoelectron spectra of organic molecules.…”

Section: Introductionmentioning

confidence: 99%

“…The FIM model has remained particularly useful in the interpretation of photoelectron spectra of organic molecules. 46,47 The (FIM) model is less adopted in chemistry for molecules such as DNA bases; however, it is good model for the class of amino acid-contained molecules (peptides and dipeptides, for example) that exhibit the nature of building blocks of life. As a result, it is very important to obtain the information of fragments, their interactions and their roles to the properties of the target molecules in this class of biomolecules.…”

Section: Introductionmentioning

confidence: 99%

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Fragment based electronic structural analysis of l-phenylalanine using calculated ionization spectroscopy and dual space analysis

Wang

2014

RSC Adv.

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Two sets of amino acid-containing fragment schemes, the alanine/benzene scheme and the glycine/ toluene scheme, are employed to study the electronic structure of an aromatic amino acid, Lphenylalanine (Phe). The calculated ionization energies (IEs) and the theoretical momentum distributions (TMDs) of the valence orbitals for the related molecules are analyzed to reveal the intra-molecular interactions through the fragments-in-molecules scheme. Density functional theory (DFT) based and Green function based quantum mechanical calculations as well as available experimental measurements are used in this study. It is found that the strong chemical bonding character of Phe seems to appear in the middle valence region of 11-20 eV, which largely shows the dependency of the fragment schemes.The valence energy region of 14 < IE < 20 eV in Phe is dominated by the glycine/toluene scheme, whereas the valence space of 11 < IE < 14 eV is dominated by the alanine/benzene scheme. The innermost valence space (i.e. IE > 20 eV) and the outermost valence space (i.e. the frontier orbitals) are less affected by the fragment schemes. These observations are confirmed using combined information on the position and momentum spaces in dual space analysis (DSA).

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Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%