High performance piezoelectric materials are expected to play an important role in the next generation of sensors and actuators, used for example, in aircraft for active vibration and noise control. Piezoelectric materials can transform mechanical to electrical energy (and vice versa). The goal of this study is to understand how the local atomic structure is related to piezoelectric properties....

We report solid-state 25Mg NMR, X-ray crystallographic, and quantum-mechanical calculation results for bis(pyridine)(5,10,15,20-tetraphenylporphyrinato)magnesium(II), Mg(TPP)·Py2. Mg(TPP)·Py2 crystallizes in the triclinic form, in the space group P1. The unit cell parameters are: a = 9.6139(13) Å, b = 11.0096(16) Å, c = 11.8656(15) Å; α = 102.063(3)°, β = 103.785(3)°, γ = 114.043(2)°; Z = 1. Th...

Nuclear magnetic shielding tensors computed by the gauge including atomic orbital ~GIAO! method in the Hartree–Fock self-consistent-field ~HF-SCF! framework are partitioned into magnetic contributions from chemical bonds and lone pairs by means of natural chemical shielding ~NCS! analysis, an extension of natural bond orbital ~NBO! analysis. NCS analysis complements the description provided by ...

The accurate prediction of protein chemical shifts using a quantum mechanics (QM)-based method has been the subject of intense research for more than 20 years but so far empirical methods for chemical shift prediction have proven more accurate. In this paper we show that a QM-based predictor of a protein backbone and CB chemical shifts (ProCS15, PeerJ, 2016, 3, e1344) is of comparable accuracy ...

We report the 470-MHz (11.7 T) 19F solution nuclear magnetic resonance (NMR) spectra of 2-, 3-, and 4-fluorophenylalanine incorporated into the egg white lysozymes (EC 3.2.1.17) of chicken, pheasant, and duck, as well as spectra of 4-fluorotryptophan incorporated into chicken, California valley quail, and Bob White quail and 5- and 6-fluorotryptophan-labeled chicken lysozyme. The 19F solution N...

We employ state-of-the-art methods and basis sets to study the effect of inserting the Xe atom into the water molecule and the water dimer on their NMR parameters. Our aim is to obtain predictions for the future experimental investigation of novel xenon complexes by NMR spectroscopy. Properties such as molecular structure and energetics have been studied by supermolecular approaches using HF, M...

A spectroscopic investigation of complexes used to catalyze the oxidative carbonylation of toluene to p-toluic acid was conducted. Rhodium complexes were analyzed by (103)Rh and (13)C NMR, UV-visible spectroscopy, and infrared spectroscopy. In the presence of vanadium and oxygen, the resting state of the Rh-catalyst was found to exist as a Rh(III) complex with carbonyl and trifluoroacetate liga...

A functionally active analogue of neurotensin, neurotensin(8-13), has been observed whilst bound to the agonist-binding site of the rat neurotensin receptor by nuclear magnetic resonance (NMR). Through the application of slow magic angle sample spinning and high-power proton decoupling, sufficient resolution and sensitivity were obtained in the carbon-13 spectrum to allow an assignment of many ...