Spectroscopic investigations, DFT computations and other molecular properties of 2,4-dimethylbenzoic acid

The molecular vibrations of 2,4-dimethylbenzoicacid (DMBA) have been investigated by recording Fourier transform infrared (FTIR) and FT-Raman spectroscopy. The complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out using the experimental data and quantum chemical studies from DFT calculations employing MPW1PW91 and B3LYP methods employing 6-311++G(d,p) basis set. The 1H and 13C NMR chemical shifts have been calculated with the GIAO method using the optimized parameters obtained from B3LYP/6-311+G(d,p) method. Important thermodynamic properties and electronic properties have been calculated. Low value of HOMO-LUMO energy gap suggests the possibility of intramolecular charge transfer in the molecule. Furthermore, the first hyperpolarizability and total dipole moment of the molecule have been calculated

Vibrational spectroscopic investigations, DFT computations, nonlinear optical and other molecular properties of 3-bromo-5-fluorobenzonitrile

The FTIR and FT-Raman spectra of 3-bromo-5-fluorobenzonitrile (BFBN) have been recorded in the regions 4000-400 cm-1 and 3500-400 cm-1, respectively. Utilizing the observed FT-Raman and FTIR data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out and subsequently confirmed by total energy distribution (TEDs). In the calculations performed to determine the optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, the density functional theory (DFT/B3LYP) method with 6-31+G(d,p) and 6-311++G(d,p) basis sets has been used. The results have been compared with the experimental values. The difference between the observed and scaled wavenumber values of most of the vibrational modes is very small. The NLO properties such as polarizability and first hyperpolarizability of the molecule have been calculated. The effects of frontier orbitals, HOMO and LUMO and the transition of electron density transfer have been discussed. The UV-Vis spectrum has been done which confirms the charge transfer of BFBN. The chemical interpretation of hyperconjugative interactions and charge delocalization has been analyzed using natural bond orbital (NBO) analysis

Molecular geometry, spectroscopic and NLO studies of 1-(chloromethyl)-4-fluorobenzene – A DFT study

The vibrational spectra of 1-(chloromethyl)-4-fluorobenzene have been studied in the 4000 - 400 cm-1 and 3500 - 50 cm-1 range, by FTIR and FT-Raman, respectively. In this work, structural analysis and vibrational frequencies are performed utilizing the GAUSSIAN 09W program with DFT/B3LYP strategy with basis set 6-311++G (d, p). Least differences are noted between the measured and scaled wavenumbers. The molecular vibrational assignments are confirmed by the PED (potential energy distribution) percentage. Frontier molecular orbital, natural bond orbital and Mullikan charge examinations are employed to explain the reason for intra and intermolecular charge exchange of the molecule. Reactive sites and chemical shifts are investigated by molecular electrostatic potential map and nuclear magnetic resonance analysis. Besides, the polarizability, the first hyperpolarizability, and total dipole moment of the molecule have been computed for describing its NLO activity

Nanoelectronic Solutions for Hardware Security

Information security has emerged as an important system and application metric. Classical security solutions use algorithmic mechanisms that address a small subset of emerging security requirements, often at high energy and performance overhead. Further, emerging side channel and physical attacks can compromise classical security solutions. Hardware-based security solutions overcome many of the limitations of classical security while consuming less energy and improving performance. Nanoelectronics-based hardware security preserves all of these advantages while enabling conceptually new security mechanisms and security applications. This paper highlights nanoelectronics based security capabilities and challenges. The paper describes nanoelectronics-based hardware security primitives for device identification, digital forensics, and tamper detection. These primitives can be developed using the unique characteristics of emerging nanoelectronic devices such as complex device and system models, bidirectional operation, and temporal drift of state variables. We also identify important desiderata and outstanding challenges in nanoelectronics-based security

Vibrational spectroscopic investigation, first hyper polarizability and homo-lumo analysis of 2,2,4-tribromoacetophenone

151-159The FTIR and FT-Raman spectra of 2,2,4-tribromoacetophenone (TBAP) have been recorded in the regions 4000-400 cm<span style="font-family:Symbol;mso-ascii-font-family: " times="" new="" roman";mso-fareast-font-family:mtsyb;mso-hansi-font-family:"times="" roman";="" mso-char-type:symbol;mso-symbol-font-family:symbol"="" lang="EN-GB">-1 and 3500-50 cm<span style="font-family:Symbol; mso-ascii-font-family:" times="" new="" roman";mso-fareast-font-family:mtsyb;="" mso-hansi-font-family:"times="" roman";mso-char-type:symbol;mso-symbol-font-family:="" symbol"="" lang="EN-GB">-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by the density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. <span style="mso-bidi-font-weight: bold">The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of TBAP is also reported based on potential energy distribution (PED). The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule. </span

FTIR, FT-Raman spectra and DFT analysis of 3-methyl-4-nitrophenol

269-278<span style="font-size:11.0pt;font-family: " times="" new="" roman";mso-fareast-font-family:"times="" roman";mso-bidi-font-family:="" mangal;mso-ansi-language:en-gb;mso-fareast-language:en-us;mso-bidi-language:="" hi"="" lang="EN-GB">The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4000-400 cm-<span style="font-size:11.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-bidi-font-family:mangal;mso-ansi-language:en-gb;mso-fareast-language:en-us;="" mso-bidi-language:hi"="" lang="EN-GB">1<span style="font-size:11.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-bidi-font-family:mangal;mso-ansi-language:en-gb;mso-fareast-language:en-us;="" mso-bidi-language:hi"="" lang="EN-GB"> and 3500-50 cm-<span style="font-size:11.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-bidi-font-family:mangal;mso-ansi-language:en-gb;mso-fareast-language:en-us;="" mso-bidi-language:hi"="" lang="EN-GB">1<span style="font-size:11.0pt; font-family:" times="" new="" roman";mso-fareast-font-family:"times="" roman";="" mso-bidi-font-family:mangal;mso-ansi-language:en-gb;mso-fareast-language:en-us;="" mso-bidi-language:hi"="" lang="EN-GB">, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound have been carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, have been calculated by density functional theory (DFT/B3LYP) method using 6-31+G(d,p) and 6-311++G(d,p) basis sets. <span style="mso-bidi-font-weight: bold">The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNP is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies show that the charge transfers occur within the molecule.</span

Vibrational spectroscopic investigation, first hyper polarizability and homo-lumo analysis of 2,2,4-tribromoacetophenone

The FTIR and FT-Raman spectra of 2,2,4-tribromoacetophenone (TBAP) have been recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by the density functional theory (DFT/B3LYP) method with 6-311++G(d,p) basis set. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of TBAP is also reported based on potential energy distribution (PED). The calculated HOMO and LUMO energies show that charge transfer occurs within the molecule.

FTIR, FT-Raman spectra and DFT analysis of 3-methyl-4-nitrophenol

The FTIR and FT-Raman spectra of 3-methyl-4-nitrophenol (MNP) have been recorded in the regions 4000-400 cm-1 and 3500-50 cm-1, respectively. Utilizing the observed FTIR and FT-Raman data, a complete vibrational assignment and analysis of the fundamental modes of the compound were carried out. The optimum molecular geometry, harmonic vibrational frequencies, infrared intensities and Raman scattering activities, were calculated by density functional theory (DFT/B3LYP) method using 6-31+G(d,p) and 6-311++G(d,p) basis sets. The difference between the observed and scaled wavenumber values of most of the fundamentals is very small. A detailed interpretation of the infrared and Raman spectra of MNP is also reported based on total energy distribution (TED). The calculated HOMO and LUMO energies shows that the charge transfers occur within the molecule.

Molecular structure and vibrational spectroscopic studies of 1-nitro-4-(trifluoromethoxy) benzene by density functional method

516-522Fourier transform infrared (FTIR) and FT-Raman spectra of 1-nitro-4-(trifluoromethoxy) benzene have been recorded in the region 4000-400 cm−1 and 3500-50 cm−1, respectively. Both the spectra have been analyzed on the basis of C1 point group symmetry and interpreted with the aid of normal coordinate analysis (NCA). Quantum mechanical calculations of energies, optimized geometries and fundamental vibrational wavenumbers were evaluated using the density functional theory (DFT) with standard B3LYP method employing the 6-31+G(d,p) basis set. The vibrational frequencies which were determined experimentally from the spectral data are compared with those obtained theoretically from DFT calculations. The difference between the observed and calculated wavenumber values in the molecule is marginal. Thermodynamic properties like entropy, heat capacity, zero point energy have been calculated for the molecule. Unambiguous vibrational assignment of all the fundamentals was made using the total energy distribution (TED

Molecular geometry, spectroscopic and NLO studies of 1-(chloromethyl)-4- fluorobenzene – A DFT study

1205-1215The vibrational spectra of 1-(chloromethyl)-4-fluorobenzene have been studied in the 4000 - 400 cm-1 and 3500 - 50 cm-1 range, by FTIR and FT-Raman, respectively. In this work, structural analysis and vibrational frequencies are performed utilizing the GAUSSIAN 09W program with DFT/B3LYP strategy with basis set 6-311++G (d, p). Least differences are noted between the measured and scaled wavenumbers. The molecular vibrational assignments are confirmed by the PED (potential energy distribution) percentage. Frontier molecular orbital, natural bond orbital and Mullikan charge examinations are employed to explain the reason for intra and intermolecular charge exchange of the molecule. Reactive sites and chemical shifts are investigated by molecular electrostatic potential map and nuclear magnetic resonance analysis. Besides, the polarizability, the first hyperpolarizability, and total dipole moment of the molecule have been computed for describing its NLO activity