Andrew M. McAnoy's research while affiliated with University of Adelaide and other places

... Tremendous efforts have been made with MS techniques for the identification of positional aromatic isomers [1][2][3][4][5][6][7][8]. Unlike radical ions generated with electron impact (EI) ionization [9], most of the modern atmospheric ionization (API) methods produce even-electron gaseous ions. ...

... The absorption spectra of BC, BC 2 , and their anions were measured, and their ground states and excited electronic states were also investigated by quantum chemical calculations [10,17]. A great deal of theoretical studies was devoted to gaining insight into the geometries, electronic structures, bonding properties, and relative stabilities of small B n C m (n = 0-5, m = 0-5) [6], B 4 C [18], BC 4 , [19] B n C (n = 1-7) [20], B 4 C n (n = 2-9) [21], B 3 C n (n = 1-8) [22], B 2 C 4 , [23] B 5 C n (n = 1-7) [24], B 10-x C x (x = 3-10) [25], B n C 2 (n = 3-8) [26], and B n C n (n = 1-13) [27] clusters by use of density functional theory (DFT) calculations. Furthermore, a series of joint anion photoelectron spectroscopy (PES) and theoretical studies of CB n clusters confirmed that the C atom is hypercoordinated with the B atoms in CB 4 0/+ , [28] CB 6 2− , [29] CB 7 − , [30] and CB 8 [31]. ...

... As seen from Eqs. (3)-(6), along with 1 E ′ (1 1 A 1 , 1 1 B 2 ) and 1 A ′ 1 (2 1 A 1 ), a spin-triplet 3 A ′ 2 (1 3 B 2 ) term, lower in energy, is observed. 50,52,53 Such a state depicts a minimum at an equilateral triangular geometry, 50,52,53 which is non-JT in nature; see Figure 4. In turn, the PJT effect between the excited 1 A ′ 1 (2 1 A 1 ) electronic state and the 1 E ′ (1 1 A 1 , 1 1 B 2 ) one reinforces the stabilization (by strengthening the PES curvature) and generates a minimum at this geometry. ...

... Detailed information concerning energies and geometries of all intermediates and transition states are contained in supplementary table 1. the key rearrangement shown in figure 2 is the cyclisation of [N(cH 2 ) 3 ] - [1 -] to the 1-aziridinylcarbinyl anion [2 -]. the barrier for cyclisation of [1 -] to [2 -] is 124 kJ mol -1 and we have reported previously that barriers of this magnitude are generally too high to effect rearrangement of a negative ion under -Nr + experimental conditions. 20 However, if this cyclisation should occur, then [2 -] would have sufficient energy to ring open to [cH 2 =NcH 2 cH 2 ] -[3 -], a proportion of which would decompose to give [cH 2 N]and c 2 H 4 . ring closure of [3 -] to the deprotonated azetidine [4 -] is unlikely because of the large barrier for this process. ...

... These small boron-rich boron oxides prove to be boronyl analogues of the corresponding boranes (BH 2 , BH 3 , B 2 H 2 , and BH 4 − ), in which BO groups serve as σ terminals singly bonded to a B n core (n =1,2). Au n BO − (n = 1-3) [11], OBCCBO and OBBCCO [12,13] and C n BO (n=2,4) [14,15] have also been studied by experimental and theoretical studies. Recent DFT studies predicted the structures of small B x O y neutrals (0 ≤y ≤ 3; x+ y≤ 10), lending further evidence that BO groups play an important role in determining the low-lying structures of small boron oxides [16]. ...

... 17 Thus, that the compound OCCHCN with double bond (C= =C and C= =O) and triple bond (C≡ ≡N) could have high electron affinity, and Luly and Richar 18 have suggested that it could be used as SF 6 alternative gas. McAnoy and the co-workers 19 have showed that the rearrangement of NCCCHO to NCCHCO can occur and the singlet OCCHCN can decompose to HCCN and CO through mass spectrometric method and quantum chemical calculations. However, other channels of the possible cleavage reactions of OCCHCN have not been reported so far. ...

... 2. Iminoethenethione (HNCCS) must surmount a barrier of 69 kcal mol À1 before it may effect a 1,3-hydrogen rearrangement to produce thioformyl cyanide (H-CS-CN) in a reaction favorable by 32 kcal mol À1 (Flammang et al., 1994). 3. Joint experimental and theoretical studies indicate that CCCHO and CCCHS interconvert to HCCCO and HCCCS by H transfer and cyclization processes (Peppe, Peppe et al., 2003; Tran et al., 2004b ). The reaction coordinate profile of the rearrangement of CCCHO to HCCCO is shown inFigure 18 for illustrative purposes. ...

... Additional references cited in the Supporting Information. [9,20,25,42,59,[65][66][67][68][69][70][71][72][73][74][75][76][77] Deposition Numbers 2249555 (for 16 e), 2235885 (for 16 i) and 2235887 (for 18 a) contain the supplementary crystallographic data for this paper. These data are provided free of charge by the joint Cambridge Crystallographic Data Centre and Fachinformationszentrum Karlsruhe Access Structures service. ...

... By and large, the ( (Blanksby et al. 2001), which is the largest dipole reported for an anion detected so far in space. Related to this, one may speculate whether it is non-coincidental that, in view of its large dipole, C 8 H − is just the anion having the highest relative abundance for an anion detected so far in space . ...

... Before the analysis, the water matrix is usually substituted with an organic solvent [75,76]. CWAs and related compounds present in solids and liquids can be analyzed with SPME, SPE, DSPE, LLE, HF-LPME, HS, or SDME stages [3][4][5][75][76][77][78][79][80]. SDME is considered to be an efficient method of analyte extraction from water in terms of cost, speed, safety, performance, and versatility [75]. ...