Crystal structure determination, and DFT Calculations of dichlorobis-(dimethylsulfoxide-O)copper(II)

NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

“…DFT is widely used to study structure, bonding and properties of solids . DFT calculations based on generalized‐gradient approximation (GGA) exchange‐correlation functionals have been widely applied and demonstrated to yield high accuracy for a wide variety of materials systems, displaying a range of bonding types .…”

“…This hydromagnesite study is one of only af ew examplesfrom asearch of the literature,wefound only 16 reports of 1 Hdephased REDOR, and only 4o ft hose are between 1 Ha nd 13 C. [45][46][47][48] DFT is widely used to study structure,b onding and properties of solids. [49] DFT calculations based on generalized-gradient approximation (GGA) [50] exchange-correlation functionals have been widely applied and demonstrated to yield high accuracy for aw ide variety of materials systems, displaying ar ange of bonding types. [51,52] However,t hese semi-local functionals are known to not describe weak bonding interactions well, including,i np articular,d ispersion forces.S everal van der Waals(vdW)-corrected approaches have been developed to better describe such non-bonded interactions within DFT [53][54][55] .I nt his context, it can be expected that hydrated carbonate minerals provide an interesting test case for such approaches,s ince they feature avariety of chemical-bonding environments,spanning strong covalent and ionic interactions to weaker interatomic forces including hydrogen-bonding and dispersion.…”

NMR Crystallography: Evaluation of Hydrogen Positions in Hydromagnesite by 13C{1H} REDOR Solid‐State NMR and Density Functional Theory Calculation of Chemical Shielding Tensors

“…This hydromagnesite study is one of only a few examples--from a search of the literature, we have only found 16 reports of 1 H-dephased REDOR, and only 4 of those are between 1 H and 13 C. [45][46][47][48] DFT is widely used to study structure, bonding and properties of solids. [49] DFT calculations based on generalized-gradient approximation (GGA) [50] exchange-correlation functionals have been widely applied and demonstrated to yield high accuracy for a wide variety of materials systems, displaying a range of bonding types. [51,52] However, these semi-local functionals are known to not describe well weak bonding interactions, including in particular dispersion forces.…”

Spectroscopic and Theoretical Investigation of Pioglitazone with FT-IR, Raman, UV-Vis. and NMR

“…The scaling factors of 0.983 (for values less than 1700 cm -1 ) and 0.958 (for values greater than 1700 cm -1 ) were used to eliminate the systemic difference (Gökçe and Bahçeli, 2013; Sundaraganesan et al, 2007;Chebbi et al, 2016).…”