Herein, we explored the theoretical aspect of reaction between 5,7-dinitroquinazoline-4-selenone and methylamine by employing density functional theory (DFT) calculations. The energetic parameters confirmed that the reaction progressed via. concerted mechanism with the single step process instead of two step process via intermediate formation. Further, role of Se = C bond as non-conventional H-bond acceptor is reported in reaction controlling factors that monitors the regioselectivity of the present proposed reaction. Despite of substantial steric hindrance at ortho-position of 5,7-dinitroquinazoline-4-selenones, the regioselective amination resulted into ortho-substituted product (P2) rather than para-substituted product (P1) attributed to non-conventional N-H-Se = C intramolecular hydrogen bonding. The topological properties of the electron density distributions have been studied by using quantum theory of atoms in molecules (QTAIM). The presence of nonconventional hydrogen bond acceptor-donor interactions (N-H-Se = C) in ortho-positioned amination is achieved by electron density rho(r) and Laplacian of electron density backward difference 2 rho(r) in QTAIM analysis and supported the results of DFT studies hybrid with B3LYP/6-31G(d,p) basis set. Due to the lack of intramolecular hydrogen bonding interactions (N-H-Se = C), the para-positioned amination on 5,7-dinitroquinazoline-4-selenone is founded to be less feasible. Further, the DFT technique has been used to investigate frontier molecular orbital (FMO) analysis and global reactive parameters using the aforesaid level of theory and basis set. HOMO-LUMO analysis revealed that ortho-substituted product (P2) has a wider energy gap (3.0684 eV) than parasubstituted product (P1) (2.6402 eV) suggesting more stability of P2. The presence of hydrogen bonding interactions is further confirmed by the change in electrostatic potential regions in ortho-substituted product (P2) as compared to reactants in molecular electrostatic potential surface (MEPS) studies. Both para-substituted product (P1) and ortho-substituted product (P2) have been docked into the protein 5FCT's active site to predict favored binding location, activity and affinity by using docking studies.

Medium-spin states in 122Te have been populated using the reaction 116Cd (11B, p4n)122Te at a beam energy of 65MeV and \( \gamma\) -\( \gamma\) coincidences were measured using the INGA spectrometer. The previously known level scheme has been extended to spin \( \sim 23\hbar\) with the observation of the maximally aligned state at spin 22+. The experimental results are compared with the shell model calculations. The configurations of the energy levels and terminating states are discussed.

Surender Kumar, S. Sihotra, K. Singh, J. Goswamy, N. Singh, R. Palit, S. Muralithar, R. Kumar, R.P. Singh, R.K. Bhowmik, and D. Mehta Physics Department, Panjab University, Chandigarh-160 014, India. Department of Atomic and Nuclear Physics, Tata Institute of Fundamental Research, Mumbai, India Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067, India * email:ssihotra @pu.ac.in

Surender Kumar, S. Sihotra, K. Singh, J. Goswamy, N. Singh, R. Palit, S. Muralithar, R. Kumar, R. P. Singh, R.K. Bhowmik, and D. Mehta* Physics Department, Panjab University, Chandigarh-160 014, India. Department of Atomic and Nuclear Physics, Tata Institute of Fundamental Research, Mumbai, India Inter University Accelerator Centre, Aruna Asaf Ali Marg, New Delhi 110067, India * email:dmehta@pu.ac.in

A Double Dielectric Resonator (DDR) is used to obtain a wider frequency tuning range than a single resonator, with minimum reduction in the quality factor (Q). This paper presents a simple procedure for calculating the resonant frequency and the Q factor of a DDR in the TE01¿ mode. Analysis for coupling coefficient of a DDR to a microstripline in the TE01¿ mode is also given. Theoretical and measured results for DDR resonant frequency and the coupling coefficient are presented. The results show that a wider tuning range, high temperature stability oscillator can be realized using DDR with the two resonators having equal and opposite temperature coefficients.