David Reed

Bio: David Reed is an academic researcher from University of Edinburgh. The author has contributed to research in topics: Flash vacuum pyrolysis & Hexamethylphosphoramide. The author has an hindex of 20, co-authored 89 publications receiving 1308 citations. Previous affiliations of David Reed include University of Strathclyde & Newcastle University.

Ladder structures in lithium amide chemistry: syntheses, solid-state, and solution structures of donor-deficient lithium pyrrolidide complexes, [cyclic] {[H2C(CH2)3NLi]3.cntdot.PMDETA}2 and [cyclic] {[H2C(CH2)3NLi]2.cntdot.TMEDA}2, and ab initio MO calculations probing ring vs ladder vs stack structural preferences

Abstract: Describes ladder structures in lithium amide chemistry: syntheses, solid-state, and solution structures of donor-deficient lithium pyrrolidide complexes, [cyclic] {[H2C(CH2)3NLi]3.cntdot.PMDETA}2 and [cyclic] {[H2C(CH2)3NLi]2.cntdot.TMEDA}2, and ab initio MO calculations probing ring vs ladder vs stack structural preferences.

The laddering principle in lithium amide chemistry: the crystal and molecular structure of the pyrrolididolithium adduct [H2C(CH2)3NLi]3·MeN(CH2CH2NMe2)2

Abstract: The title compound, {[H2[graphic omitted]NLi]3·PMDETA}n, (1)(PMDETA = pentamethyldiethylenetriamine), is shown to be the first example of an organonitrogen–lithium laddered structure, consisting in the solid (n= 2) of two attached (NLi)2 rings, or alternatively four (N–Li) rungs, with two terminal NLi units complexes by PMDETA, so preventing further association; cryoscopic and 7Li n.m.r. spectroscopic studies imply that extension of the ladder framework can occur in arene solutions of (1), and these results, together with those from ab initio m.o. calculations on model systems, suggest that similar compounds of type (RR′NLi·xdonor)n, but of various ladder lengths, should be preparable.

Benchmarks for electronically excited states: CASPT2, CC2, CCSD, and CC3

Abstract: A benchmark set of 28 medium-sized organic molecules is assembled that covers the most important classes of chromophores including polyenes and other unsaturated aliphatic compounds, aromatic hydrocarbons, heterocycles, carbonyl compounds, and nucleobases. Vertical excitation energies and one-electron properties are computed for the valence excited states of these molecules using both multiconfigurational second-order perturbation theory, CASPT2, and a hierarchy of coupled cluster methods, CC2, CCSD, and CC3. The calculations are done at identical geometries (MP26-31G*) and with the same basis set (TZVP). In most cases, the CC3 results are very close to the CASPT2 results, whereas there are larger deviations with CC2 and CCSD, especially in singlet excited states that are not dominated by single excitations. Statistical evaluations of the calculated vertical excitation energies for 223 states are presented and discussed in order to assess the relative merits of the applied methods. CC2 reproduces the CC3 reference data for the singlets better than CCSD. On the basis of the current computational results and an extensive survey of the literature, we propose best estimates for the energies of 104 singlet and 63 triplet excited states.

The GAMESS-UK electronic structure package: algorithms, developments and applications

Abstract: A description of the ab initio quantum chemistry package GAMESS-UK is presented. The package offers a wide range of quantum mechanical wavefunctions, capable of treating systems ranging from closed-shell molecules through to the species involved in complex reaction mechanisms. The availability of a wide variety of correlation methods provides the necessary functionality to tackle a number of chemically important tasks, ranging from geometry optimization and transition-state location to the treatment of solvation effects and the prediction of excited state spectra. With the availability of relativistic ECPs and the development of ZORA, such calculations may be performed on the entire Periodic Table, including the lanthanides. Emphasis is given to the DFT module, which has been extensively developed in recent years, and a number of other, novel features of the program. The parallelization strategy used in the program is outlined, and detailed speedup results are given. Applications of the code in the areas ...

Supramolecular coordination chemistry: the synergistic effect of serendipity and rational design.

Abstract: Supramolecular coordination compounds bear exceptional advantages over their organic counterparts. They are available in one-pot reactions and in high yields and display physical properties that are generally inaccessible with organic species. Moreover, their weak, reversible, noncovalent bonding interactions facilitate error checking and self-correction. This Review emphasizes the achievements in supramolecular coordination chemistry initiated by serendipity and their materialization based on rational design. The recognition of similarities in the synthesis of different supramolecular assemblies allows prediction of potential results in related cases. Supramolecular synthesis obeys guidelines comparable to the "lead sheet" used by small jazz ensembles for improvisation and therefore more often leads to unpredicted results. The combination of detailed symmetry considerations with the basic rules of coordination chemistry has only recently allowed for the design of rational strategies for the construction of a variety of nanosized systems with specified size and shape.