Multicenter Bonding

A Theoretical Study of the Occupied and Unoccupied Electronic Structure of High- and Intermediate-Spin Transition Metal Phthalocyaninato (Pc) Complexes: VPc, CrPc, MnPc, and FePc

“…Metal L 2,3 -edges’ spectral features are related to the electronic states generated by the electric dipole-allowed 2p → n d excitations [ 17 ], thus providing information about the contribution of the M-based n d atomic orbitals (AOs) to the frontier virtual molecular orbitals (VMOs). Metal-based 2p 6 … n d k → 2p 5 … n d k+1 excitations create a hole in the M 2p core AOs with an angular momentum quantum number ℓ = 1, and spin-orbit coupling (SOC) allows to couple with , whose quantum number s = 1/2.…”

Ligand‐Field Strength and Symmetry‐Restricted Covalency in CuII Complexes – a Near‐Edge X‐ray Absorption Fine Structure Spectroscopy and Time‐Dependent DFT Study

“…[25] ) have a π* character. Both π 4 The NEXAFS spectra recorded at the Cu II L 2,3 edges of IV deposited as a thin film on Au(100) are presented and discussed with reference to the results of SO-ZORA TDDFT-TDA calculations on the isolated molecule. The adopted computational setup [11,12,26] allowed a comparison with homogeneous literature data pertaining to both I and II.…”

“…[3] Metal (M) K-edge spectral features are determined by the electric-dipole-forbidden, but quadrupole-allowed, [4,5] 1s M Ǟ nd M transitions, which may gain intensity in noncentrosymmetric complexes through the involvement of (n + 1)p M atomic orbitals (AOs) into frontier virtual molecular orbitals (MOs). In variance to that, the M L 2,3 struc-erature data pertaining to two other square-planar Cu II …”

Social Exclusion and the Welfare of the Child

“…43 Douglas et al also found that threequarters of the solicitors whom they surveyed did not talk to children and 45% said they would 'never' do so. 44 Eekelaar, Maclean and Beinhart, whilst they did not research directly the question of ascertaining the views of children, provide further evidence of the way solicitors align their clients' interests with the welfare of the child via encouragement of parentally agreed contact arrangements rather than using either contested proceedings or asking the children. 45 However, research also casts some doubt on the implicit confidence solicitors have, that ascertaining children's own views will be done by someone else.…”

“…55 in the absence of a parental dispute. 56 Furthermore, recent research suggests that some children 'do not want to have their views ''ascertained'', in an instrumental fashion, just at the point of divorce'. 57 Certainly there is a danger that 'views' can be invoked which do not properly represent the child's own meanings in that, if professionals currently talk to children, they do so in the context of an 'interview'.…”