Abstract
This paper presents the investigation results of the polarized IR spectra of the hydrogen bond in crystals of N-acetylbenzylamine and its sulphur analogue N-benzyl-ethanethioamide. The spectra were measured at 298 and 77 K by a transmission method, with the use of polarized light. The Raman spectroscopy, Hirshfeld surfaces analysis and DFT studies have been also reported. Theoretical calculations of the isolated molecule were performed by using density functional theory (DFT) method at B3LYP/6-311(d,p), B3LYP/6-311++G(d,p) and B3LYP/6-311++G(3df,2pd) basis set levels. The geometrical parameters of analyzed compounds are in good agreement with the XRD experiment. The vibrational frequencies were calculated and subsequently values have been compared with the experimental Infrared and Raman spectra. It has been shown that the observed and calculated frequencies are found to be in good agreement, as well as the analysis of the Hirshfeld surface has been well correlated to the spectroscopic studies. Additionally, the highest occupied molecular orbital energy (EHOMO), lowest unoccupied molecular orbital energy (ELUMO), the energy gap between EHOMO and ELUMO (ΔEHOMO–LUMO), molecular electrostatic potential and global reactivity descriptors viz. chemical potential, global hardness and electrophilicity have been calculated. In N-acetylbenzylamine the presence of the N-benzylamide fragment is essential for activity.
Highlights
Epilepsy is a syndrome of different cerebral disorders of the central nervous system (CNS), which affects 2.4 million people of the world each year [1, 2]
According to the literature data, 50% of women with epilepsy suffer from dysfunctions such as oligomenorrhea, amenorrhea, abnormally shortened or lengthened menstrual cycles, polycystic ovaries (PCO; refers to an ultrasound scan image) or polycystic ovary syndrome (PCOS) [3]
N-benzyl-ethanethioamide is characterized by significantly more H···S/S···H contacts (21.4%) which are involved in hydrogen bonding
Summary
This is a PDF file of an unedited manuscript that has been accepted for publication. As a service to our customers we are providing this early version of the manuscript. The manuscript will undergo copyediting, typesetting, and review of the resulting proof before it is published in its final form. IR, Raman, DFT studies and Hirshfeld surfaces analysis Wioleta Edyta Śmiszek-Linderta, Elżbieta Chełmeckab, Olaf Lindertc, Anna Dudzińskad, Ilona Kaczmarczyk-Sedlaka a Department of Pharmacognosy and Phytochemistry, Medical University of Silesia in Katowice, School of Pharmacy with the Division of Laboratory Medicine in Sosnowiec, Jagiellońska 4, 41-200 Sosnowiec, Poland b Department of Statistics, School of Pharmacy with Division of Laboratory Medicine, Medical University of Silesia, 30 Ostrogórska Street, 41-200 Sosnowiec, Poland c Clinic of Infertility Treatment, Gynecology and Obstetrics, Bocian Clinic in Katowice, Dąbrówki 13, 40-081 Katowice.
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