The two nitrile groups at the wings of the nonnucleoside HIV-1 reverse transcriptase (RT) inhibitor TMC278 are both identified in high-sensitivity 2D IR spectroscopy experiments of the HIV-1 RT/TMC278 complex. The vibrational spectra indicate that the two arms of the inhibitor sense quite different environments within the hydrophobic pocket. The vibrational relaxation of the two arms are almost...

The mol-ecular structure of (acetone-κO)tris-(μ-ferrocene-1,1'-dicarbo-nitrile-κ(2) N:N')dicopper(I) bis-(tetra-fluorido-borate) acetone monosolvate, [Cu2Fe3(C6H4N)6(C3H6O)](BF4)2·C3H6O, consists of two Cu(I) ions bridged by a ferrocene-1,1'-dicarbo-nitrile moiety in a paddle-wheel-architectured sandwich complex with two BF4 (-) units as counter-ions. One of the latter is equally disordered ove...

The title compound, [Zr2(C10H15)4(C6H6N2)2]·C6H14, was obtained by the stoichiometric reaction of adipo-nitrile with [Zr(C10H15)2(η(2)-Me3SiC2SiMe3)]. Intra-molecular nitrile-nitrile couplings and deprotonation of the substrate produced the (1-imino-2-enimino)-cyclo-pentane ligand, which functions as a five-membered bridge between the two metal atoms. The Zr(IV) atom exhibits a distorted tetra-...

1,2-Dimethyl-5-nitro-imidazole (dimetridazole, dimet) is a compound that belongs to a class of nitro-imidazole drugs that are effective at inhibiting the activity of certain parasites and bacteria. However, there are few reports that describe structures of compounds that feature metals complexed by dimet. Therefore, we report here that dimet reacts with CuCl2·H2O to yield a chloride-bridged cop...

4-mercaptobenzonitrile (MBN) in self-assembled monolayers (SAMs) on Au and Ag electrodes was studied by surface enhanced infrared absorption and Raman spectroscopy, to correlate the nitrile stretching frequency with the local electric field exploiting the vibrational Stark effect (VSE). Using MBN SAMs in different metal/SAM interfaces, we sorted out the main factors controlling the nitrile stre...

The C[double bond, length as m-dash]O/C[triple bond, length as m-dash]N stretching vibration arising from a carbonyl/nitrile functional group in various molecular systems has been frequently used to assess, for example, local hydrogen-bonding interactions, among other applications. However, in practice it is not always easy to ascertain whether the carbonyl or nitrile group in question is engag...

In the structure of the title salt, [Co(C6H6N2)2(H2O)2](BF4)2, the Co(II) atom is located on an inversion centre. The transition metal is in a slightly distorted octa-hedral coordination environment, defined by the cyano N atoms of four hex-3-enedi-nitrile ligands in equatorial positions and the O atoms of two water mol-ecules in axial positions. The bridging mode of the hex-3-enedi-nitrile lig...

The [3 + 2] and [3 + 3] cyclodimerisation processes of small nitrile oxides, XCNO (X = F, Cl, Br, CN, CH(3)) are investigated by ab initio coupled cluster theory at the CCSD, CCSD(T) and MR-AQCC levels for the first time. The favoured dimerisation process is a multi-step reaction to furoxans (1,2,5-oxadiazole-2-oxides) involving dinitrosoalkene-like intermediates with diradical character. The r...

A series of two-dimensional infrared vibrational echo experiments performed on nitrile-labeled villin headpiece [HP35-(CN)(2)] is described. HP35 is a small peptide composed of three alpha helices in the folded configuration. The dynamics of the folded HP35-(CN)(2) are compared to that of the guanidine-induced unfolded peptide, as well as the nitrile-functionalized phenylalanine (PheCN), which ...

The title complexes, [Re2Br2(O2CC3H7)4], (1), and [Re2(O2CC3H7)4Cl2]·2CH3CN, (2), both exhibit paddlewheel structures with four carboxyl-ate ligands bridging two Re(III) atoms. The Re-Re distances are 2.2325 (2) and 2.2299 (3) Å, indicating quadruple bonds between the Re(III) atoms in each complex. Both complexes contain an inversion center at the mid-point of the Re-Re bond. The Re-Br bond [2....