A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases† †Electronic supplementary information (ESI) available: Determination of the pK a values of 1; determination of the pK a values of P; melting curves of duplexes with a central P:X base pair; melting curves of duplexes with a central A:T, G:C or C:T base pair; geometry-optimized structures of possible hydrogen-bonded base pairs; normalized proton-binding energies of P and C; melting temperatures of the duplexes comprising a central A:T, G:C or C:T base pair; base pairing energies of hydrogen-bond mediated base pairs; equations used to fit the pD-dependent chemical shift data; full computational details; Cartesian coordinates and energies of geometry-optimized structures; MALDI spectra of oligonucleotides, synthesis and characterization of 1; characterization of P. CCDC 1489603. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c6sc03482a Click here for additional data file. Click here for additional data file.

The effect of some mono and bivalent metal cations on the individual hydrogen bond energies in A−T and G−C base pairs

The effect of interactions of various Ia and IIa cations with two positions of the adenine-thymine (A−T) and guanine-cytosine (G−C) base pairs on the geometries and individual hydrogen bond (HB) energies have been investigated by using the atoms in molecules (AIM) method at the B3LYP/6-311++G(d,p) level of theory. The cations that possess higher charge/radius (q/rad) ratio make higher changes o...

Investigation of Substituent Effects on the Strength of Hydrogen Bond in the Guanine: Cytosine Base Pairs: A Theoretical Study

In the present work, the substituent effect on the strength of H-bonds in the guanine – cytosine base pair was studied when the substituents are connected to the guanine base through a phenyl ring. In this study, guanine was substituted in the H8 and H9 positions by electron donating (ED) and electron withdrawing (EW) groups mediated by a phenyl ring in the gas phase. The calculations were perf...

Formation of a C–C double bond from two aliphatic carbons. Multiple C–H activations in an iridium pincer complex† †Electronic supplementary information (ESI) available: Experimental details, characterization data, Cartesian coordinates, additional graphs and computational details. CCDC 1024127–1024129. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c4sc03839h Click here for additional data file. Click here for additional data file.

(Phosphanyl)phosphaketenes as building blocks for novel phosphorus heterocycles† †Electronic supplementary information (ESI) available: Characterization data, crystallographic data and Cartesian coordinates of DFT optimized structures. CCDC 1432815(4), 1432814 (5), 1528506 (6), 1432817 (8), 1528508 (10) and 1528507 (10′). For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c7sc00300e Click here for additional data file. Click here for additional data file.

1. General Information ............................................................................................................................. 1 2. Synthesis and Characterization data ................................................................................................... 2 3. X-ray data ..............................................................................................

Palladium carbene complexes as persistent radicals† †Electronic supplementary information (ESI) available: Characterization data for all new compounds, computational results, single crystal X-ray structure analysis of complexes {2}2, 3–6, 8, 9, 11, 12. CCDC 1002269, 1058170–1058177. For ESI and crystallographic data in CIF or other electronic format see DOI: 10.1039/c5sc01441g Click here for additional data file. Click here for additional data file. Click here for additional data file.

6 DFT Results S11 Figure S6. Computed molecules . . . . . . . . . . . . . . . . . . . . . . . . . . . . S11 6.1 {[PC(sp)P]PdI}2 ({2}2) . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . S12 Table S1. Optimized coordinates for {[PC(sp)P]PdI}2 ({2}2) . . . . . . . . . . . . . S12 Figure S7. Overlaid structures for {[PC(sp)P]PdI}2 ({2}2) (red: X-ray, blue: optimized) . . . . . . . . ....