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The nature of the chemical bond revisited: an energy-partitioning analysis of nonpolar bonds.
The nature of the chemical bond in nonpolar molecules has been investigated by energy-partitioning analysis (EPA) of the ADF program using DFT calculations. The EPA divides the bonding interactionsExpand
Trifluoromethyl: An Amphiphilic Noncovalent Bonding Partner.
The traditional "Fδ- " picture of fluorine suggests that it can only interact with electrophilic centers such as backbone-carbonyl carbon atoms or hydrogen-bond donors in proteins. We show that thisExpand
Concomitant Polymorphs of the Antihyperlipoproteinemic Bezafibrate
The two polymorphic forms α and β of the active pharmaceutical ingredient 2-[4-[2-(4-chlorobenzamide)ethyl]phenoxy]-2-methylpropanoic acid (bezafibrate) have been reinvestigated and fullyExpand
Synthesis, characterization, and molecular modeling of a pharmaceutical co-crystal: (2-chloro-4-nitrobenzoic acid):(nicotinamide).
The active pharmaceutical ingredient 2-chloro-4-nitrobenzoic acid (2c4n) is a potentially novel therapy for immunodeficiency diseases as an anti-viral and anti-cancer agent, and exists as a dimorphExpand
Extensive theoretical investigation: influence of the electrostatic environment on the I3−···I3− anion–anion interaction
A theoretical study of the triiodide ion and I3−···I3− interactions in the dimer was performed using various levels of theory and basis sets. Optimisations in the gas phase and in an implicitExpand
Comparison of side-on and end-on coordination of E2 ligands in complexes [W(CO)5E2] (E=N, P, As, Sb, Bi, Si-, Ge-, Sn-, Pb-).
Complexes of W(CO)(5) with neutral diatomic pnictogen ligands N(2), P(2), As(2), Sb(2), and Bi(2) and anionic Group 14 ligands Si(2) (2-), Ge(2) (2-), Sn(2) (2-), and Pb(2) (2-) coordinated in bothExpand
Prevalent polymorphism in benzophenones.
We report here the crystal structures of dimorphs of 4-hydroxybenzophenone, C13H10O2, and 4-(dimethylamino)benzophenone, C15H15NO, as well as trimorphs of 4,4'-dimethylbenzophenone, C15H14O. TheExpand
Distinguishing carbones from allenes by complexation to AuCl.
Quantum chemical calculations have been performed for the dicoordinated carbon compounds C(PPh(3))(2), C(NHC(Me))(2), R(2) C=C=CR(2) (R = H, F, NMe(2)), C(3)O(2), C(CN)(2)(-) and N-methyl-substitutedExpand
Guest-induced conformational switching in a single crystal.
In situ X-ray structural studies of a flexible host responding to incremental gas loading.
Crystallographic pressure-lapse snapshots of a porous material responding to gas loading were used to investigate the stepwise uptake of carbon dioxide and acetylene molecules into discrete confinedExpand