Fourier Transform Raman and DFT Study of Blue Shift C–H Stretching Vibration of Diazines on Hydrogen Bond Formation
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Deepa Singh
Abstract
Diazines form various types of hydrogen bonds with water, wherein C–H groups are sometimes involved directly and sometimes indirectly. On hydrogen bond formation, the wavenumber of C–H stretching vibration are usually red shifted (normal hydrogen bond) but blue shift of C–H modes (anomalous hydrogen bond) is also possible in some cases. The Raman spectra of the C–H stretching bands of three diazines; pyrimidine, pyridazine, and pyrazine in pure form and at many concentrations in mole fractions of diazines in the mixture of diazines + water have been measured to analyze the wavenumber shifts experimentally. Theoretical wavenumber shifts have been calculated and NBO analysis has been performed using DFT methods to understand the cause of the shifts. All the four C–H stretching bands of diazines are blue shifted on dilution with water both experimentally and theoretically. The NBO calculations reveal that the cause of the shift is decrease in the charge density in the antibonding orbital of C–H bond on complex formation.
© by Oldenbourg Wissenschaftsverlag, München, Germany
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- Femtosecond Coherence Spectroscopic Study of the Onset of Chemical Denaturation of Myoglobin upon Addition of Minor Amounts of Urea
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- The Influence of Short-Day Photoperiods on Bone Composition of Hamsters: a Raman Spectroscopic Investigation
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Articles in the same Issue
- Preface – The Many Facets of Raman Spectroscopy
- Vibrational Spectroscopic Studies of Germanium-High Bismuthate Glasses and Vitroceramics
- SERS Study and DFT Simulation of the Interaction of Cytosine with Copper Electrode
- Precise Analysis of Small Wavenumber Shift of Pyridine on Dilution with H2O and D2O Using RDS Technique
- Deep UV Resonance Raman Spectroscopy with a Tunable 4 kHz Nanosecond Solid-State Laser and a 1 mL Circulating Free-Flow System
- Interference Effects in Vibronic 2D-Spectra of Diatomic Molecules
- Threshold Photoelectron Spectrum of Isolated NTCDA
- Study of Hydrogen Bonding Patterns of a Pharmaceutically Active Drug Molecule Paraldehyde: a Raman and DFT Study
- Femtosecond Coherence Spectroscopic Study of the Onset of Chemical Denaturation of Myoglobin upon Addition of Minor Amounts of Urea
- Checking and Improving Calibration of Raman Spectra using Chemometric Approaches
- The Influence of Short-Day Photoperiods on Bone Composition of Hamsters: a Raman Spectroscopic Investigation
- Shell-Isolated Nanoparticle-Enhanced Raman Spectroscopy (SHINERS) Based on Gold-Core Silica-Shell Nanorods
- Fourier Transform Raman and DFT Study of Blue Shift C–H Stretching Vibration of Diazines on Hydrogen Bond Formation
